GENERAL INFO

Title: 000012160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6600
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: -349.670545456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.0003 -0.1434 0.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1397 -50.6875 -58.8265 -0.0008 1.5273 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -349.670545991 Eh
Zero-point correction 0.180870 Eh
Thermal correction to Energy 0.189386 Eh
Thermal correction to Enthalpy 0.190330 Eh
Thermal correction to Gibbs Free Energy 0.147016 Eh
Sum of electronic and zero-point Energies -349.489676 Eh
Sum of electronic and thermal Energies -349.481160 Eh
Sum of electronic and thermal Enthalpies -349.480216 Eh
Sum of electronic and thermal Free Energies -349.523529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -0.0003 0.1434 0.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1428 -50.6875 -58.8286 0.0009 -1.5465 -0.0002

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