GENERAL INFO

Title: MIN253
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34975
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: -363.654627722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2888 -0.4593 1.1774 1.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4352 -48.9015 -58.5069 0.4359 -4.7899 -0.8900

JOB |

Energies

Energy Value Units
SCF Done: -363.654627722 Eh
Zero-point correction 0.125125 Eh
Thermal correction to Energy 0.132702 Eh
Thermal correction to Enthalpy 0.133646 Eh
Thermal correction to Gibbs Free Energy 0.093110 Eh
Sum of electronic and zero-point Energies -363.529503 Eh
Sum of electronic and thermal Energies -363.521925 Eh
Sum of electronic and thermal Enthalpies -363.520982 Eh
Sum of electronic and thermal Free Energies -363.561518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2888 -0.4593 1.1774 1.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4353 -48.9015 -58.5069 0.4359 -4.7899 -0.8900

JOB |

Energies

Energy Value Units
SCF Done: -361.457882577 Eh

alpha-alpha T2 = 0.6864382068e-01 E2 = -0.1863171889e+00
alpha-beta T2 = 0.3800300968e+00 E2 = -0.1108805857e+01
beta-beta T2 = 0.6864382068e-01 E2 = -0.1863171889e+00
ANorm 0.1231794519e+01
E2 -0.1481440235e+01
EUMP2 -0.36293932281172e+03
Energy Value Units
HF -361.4578826 Eh
MP2 -362.9393228 Eh
MP3 -362.9623213 Eh
MP4D -363.0014 Eh
MP4DQ -362.9489404 Eh
MP4SDQ -362.9655139 Eh
CCSD -362.9641668 Eh
CCSD(T) -363.0523293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0183 -0.1520 1.3671 1.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6090 -48.6508 -59.4097 -0.5110 -5.5041 -1.0126

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