GENERAL INFO

Title: 000009102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 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: -272.285852504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1122 0.0000 0.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5701 -43.6134 -41.2945 -0.0001 1.6056 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -272.285850581 Eh
Zero-point correction 0.148859 Eh
Thermal correction to Energy 0.154570 Eh
Thermal correction to Enthalpy 0.155514 Eh
Thermal correction to Gibbs Free Energy 0.119824 Eh
Sum of electronic and zero-point Energies -272.136991 Eh
Sum of electronic and thermal Energies -272.131280 Eh
Sum of electronic and thermal Enthalpies -272.130336 Eh
Sum of electronic and thermal Free Energies -272.166027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1122 0.0000 0.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4924 -43.6174 -41.3721 0.0000 1.6344 0.0000

Report data Creative Commons License
This HTML file Creative Commons License