GENERAL INFO

Title: 000016969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12043
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: -349.512726932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7676 0.0035 0.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6892 -53.3994 -56.0363 0.0001 -0.0026 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -349.512727008 Eh
Zero-point correction 0.176076 Eh
Thermal correction to Energy 0.187171 Eh
Thermal correction to Enthalpy 0.188115 Eh
Thermal correction to Gibbs Free Energy 0.138764 Eh
Sum of electronic and zero-point Energies -349.336651 Eh
Sum of electronic and thermal Energies -349.325556 Eh
Sum of electronic and thermal Enthalpies -349.324612 Eh
Sum of electronic and thermal Free Energies -349.373963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7676 -0.0001 0.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6892 -53.4607 -56.0364 0.0001 -0.0006 0.0013

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