GENERAL INFO

Title: 000145475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108324
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: -349.530735279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 -0.5313 0.0726 0.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0336 -52.2702 -55.2159 0.4874 -1.5253 -0.1133

JOB |

Energies

Energy Value Units
SCF Done: -349.530720336 Eh
Zero-point correction 0.173731 Eh
Thermal correction to Energy 0.184840 Eh
Thermal correction to Enthalpy 0.185784 Eh
Thermal correction to Gibbs Free Energy 0.136919 Eh
Sum of electronic and zero-point Energies -349.356989 Eh
Sum of electronic and thermal Energies -349.345881 Eh
Sum of electronic and thermal Enthalpies -349.344937 Eh
Sum of electronic and thermal Free Energies -349.393801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0953 0.5319 0.0043 0.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7555 -52.4305 -55.4111 0.7041 1.3330 -0.3799

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