GENERAL INFO

Title: 000007406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12
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: -349.665829379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 0.0616 0.0392 0.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5677 -52.7598 -57.1821 0.2947 0.1040 3.7951

JOB |

Energies

Energy Value Units
SCF Done: -349.665787938 Eh
Zero-point correction 0.181600 Eh
Thermal correction to Energy 0.190476 Eh
Thermal correction to Enthalpy 0.191421 Eh
Thermal correction to Gibbs Free Energy 0.147649 Eh
Sum of electronic and zero-point Energies -349.484188 Eh
Sum of electronic and thermal Energies -349.475312 Eh
Sum of electronic and thermal Enthalpies -349.474367 Eh
Sum of electronic and thermal Free Energies -349.518139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4243 -0.0757 0.0029 0.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6919 -50.5791 -59.3576 0.3011 0.0272 0.2244

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