GENERAL INFO

Title: 000143889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77597
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: -349.566899447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1137 -0.2191 -0.0343 0.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5361 -54.5254 -53.2655 -1.0351 -0.9695 1.1974

JOB |

Energies

Energy Value Units
SCF Done: -349.566883752 Eh
Zero-point correction 0.182289 Eh
Thermal correction to Energy 0.189953 Eh
Thermal correction to Enthalpy 0.190897 Eh
Thermal correction to Gibbs Free Energy 0.150627 Eh
Sum of electronic and zero-point Energies -349.384595 Eh
Sum of electronic and thermal Energies -349.376931 Eh
Sum of electronic and thermal Enthalpies -349.375987 Eh
Sum of electronic and thermal Free Energies -349.416257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 -0.2222 0.0302 0.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5110 -54.5455 -53.2783 1.0181 -0.9825 -1.2007

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