GENERAL INFO

Title: 000140535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72640
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: -272.240728017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1540 -0.0001 -0.1897 0.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8144 -42.0201 -42.5153 0.0002 0.2051 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -272.240727401 Eh
Zero-point correction 0.146979 Eh
Thermal correction to Energy 0.153343 Eh
Thermal correction to Enthalpy 0.154287 Eh
Thermal correction to Gibbs Free Energy 0.117162 Eh
Sum of electronic and zero-point Energies -272.093748 Eh
Sum of electronic and thermal Energies -272.087385 Eh
Sum of electronic and thermal Enthalpies -272.086440 Eh
Sum of electronic and thermal Free Energies -272.123565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1538 -0.1898 0.0002 0.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8277 -42.5261 -42.0201 -0.2181 0.0001 0.0004

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