GENERAL INFO

Title: 000142790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76097
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: -349.491888568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0148 0.0000 0.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8070 -54.0216 -52.5918 -0.0002 0.9976 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -349.491888902 Eh
Zero-point correction 0.178661 Eh
Thermal correction to Energy 0.187488 Eh
Thermal correction to Enthalpy 0.188432 Eh
Thermal correction to Gibbs Free Energy 0.145333 Eh
Sum of electronic and zero-point Energies -349.313228 Eh
Sum of electronic and thermal Energies -349.304401 Eh
Sum of electronic and thermal Enthalpies -349.303457 Eh
Sum of electronic and thermal Free Energies -349.346556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0148 0.0000 0.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8118 -54.0219 -52.5870 -0.0001 -0.9922 -0.0001

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