GENERAL INFO

Title: 000139188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71461
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: -272.285282900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2122 0.0000 0.1184 0.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4817 -42.6144 -42.6038 0.0000 -0.0103 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -272.285282806 Eh
Zero-point correction 0.148068 Eh
Thermal correction to Energy 0.154525 Eh
Thermal correction to Enthalpy 0.155469 Eh
Thermal correction to Gibbs Free Energy 0.117733 Eh
Sum of electronic and zero-point Energies -272.137215 Eh
Sum of electronic and thermal Energies -272.130758 Eh
Sum of electronic and thermal Enthalpies -272.129814 Eh
Sum of electronic and thermal Free Energies -272.167550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2120 0.0000 0.1186 0.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4934 -42.6144 -42.5796 0.0000 -0.0091 0.0000

Report data Creative Commons License
This HTML file Creative Commons License