GENERAL INFO

Title: MIN20
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35009
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization Minimum
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.705238286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8906 -3.1701 1.5995 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2642 -58.6871 -54.7978 4.3568 -2.1264 6.7302

JOB |

Energies

Energy Value Units
SCF Done: -363.705238286 Eh
Zero-point correction 0.126069 Eh
Thermal correction to Energy 0.134003 Eh
Thermal correction to Enthalpy 0.134946 Eh
Thermal correction to Gibbs Free Energy 0.093411 Eh
Sum of electronic and zero-point Energies -363.579170 Eh
Sum of electronic and thermal Energies -363.571236 Eh
Sum of electronic and thermal Enthalpies -363.570292 Eh
Sum of electronic and thermal Free Energies -363.611827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8906 -3.1701 1.5995 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2642 -58.6871 -54.7978 4.3568 -2.1264 6.7302

JOB |

Energies

Energy Value Units
SCF Done: -361.531381426 Eh

alpha-alpha T2 = 0.6555026625e-01 E2 = -0.1818084788e+00
alpha-beta T2 = 0.3675147265e+00 E2 = -0.1101774458e+01
beta-beta T2 = 0.6555026625e-01 E2 = -0.1818084788e+00
ANorm 0.1224179423e+01
E2 -0.1465391416e+01
EUMP2 -0.36299677284256e+03
Energy Value Units
HF -361.5313814 Eh
MP2 -362.9967728 Eh
MP3 -363.0236557 Eh
MP4D -363.0609432 Eh
MP4DQ -363.0145745 Eh
MP4SDQ -363.0288759 Eh
CCSD -363.0264803 Eh
CCSD(T) -363.1076377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0263 -3.3898 1.6433 4.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6679 -59.6277 -55.4023 4.3397 -2.3573 7.1717

Report data Creative Commons License
This HTML file Creative Commons License