GENERAL INFO

Title: 000141640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73199
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: -349.492043949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0014 0.0001 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5687 -53.5574 -54.5004 -0.0011 0.0010 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -349.492045229 Eh
Zero-point correction 0.178531 Eh
Thermal correction to Energy 0.187425 Eh
Thermal correction to Enthalpy 0.188369 Eh
Thermal correction to Gibbs Free Energy 0.145277 Eh
Sum of electronic and zero-point Energies -349.313514 Eh
Sum of electronic and thermal Energies -349.304620 Eh
Sum of electronic and thermal Enthalpies -349.303676 Eh
Sum of electronic and thermal Free Energies -349.346768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0014 0.0001 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5687 -53.5574 -54.5004 -0.0008 -0.0010 0.0015

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