GENERAL INFO

Title: TS55
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization TS
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: -363.638439680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4559 -2.0967 0.4192 3.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3400 -43.0776 -57.0763 -4.5551 1.4475 0.5679

JOB |

Energies

Energy Value Units
SCF Done: -363.638439680 Eh
Zero-point correction 0.125126 Eh
Thermal correction to Energy 0.131289 Eh
Thermal correction to Enthalpy 0.132233 Eh
Thermal correction to Gibbs Free Energy 0.094876 Eh
Sum of electronic and zero-point Energies -363.513314 Eh
Sum of electronic and thermal Energies -363.507151 Eh
Sum of electronic and thermal Enthalpies -363.506207 Eh
Sum of electronic and thermal Free Energies -363.543563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4559 -2.0967 0.4192 3.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3400 -43.0776 -57.0763 -4.5551 1.4475 0.5679

JOB |

Energies

Energy Value Units
SCF Done: -361.431769997 Eh

alpha-alpha T2 = 0.7293374441e-01 E2 = -0.1951591259e+00
alpha-beta T2 = 0.3716354294e+00 E2 = -0.1112650445e+01
beta-beta T2 = 0.7293374441e-01 E2 = -0.1951591259e+00
ANorm 0.1231869684e+01
E2 -0.1502968697e+01
EUMP2 -0.36293473869413e+03
Energy Value Units
HF -361.43177 Eh
MP2 -362.9347387 Eh
MP3 -362.9483743 Eh
MP4D -362.9855854 Eh
MP4DQ -362.9326728 Eh
MP4SDQ -362.9460156 Eh
CCSD -362.9456876 Eh
CCSD(T) -363.0335604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6247 -2.2057 0.5026 3.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3729 -43.1124 -57.7370 -4.9598 1.7115 0.5459

Report data Creative Commons License
This HTML file Creative Commons License