GENERAL INFO

Title: 000017754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11508
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: -349.582981828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6705 0.0968 -0.1850 1.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4014 -52.4450 -56.3767 -2.4816 -0.7987 -0.5126

JOB |

Energies

Energy Value Units
SCF Done: -349.582978469 Eh
Zero-point correction 0.180490 Eh
Thermal correction to Energy 0.189400 Eh
Thermal correction to Enthalpy 0.190344 Eh
Thermal correction to Gibbs Free Energy 0.146894 Eh
Sum of electronic and zero-point Energies -349.402488 Eh
Sum of electronic and thermal Energies -349.393579 Eh
Sum of electronic and thermal Enthalpies -349.392634 Eh
Sum of electronic and thermal Free Energies -349.436085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6703 0.0992 0.1852 1.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8947 -52.4198 -56.3984 2.5236 -0.8392 0.3986

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