GENERAL INFO

Title: 000142247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76535
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: -349.592036112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0281 -0.7024 -0.0001 0.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7094 -54.2865 -53.8122 1.6650 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -349.592010188 Eh
Zero-point correction 0.183187 Eh
Thermal correction to Energy 0.190391 Eh
Thermal correction to Enthalpy 0.191335 Eh
Thermal correction to Gibbs Free Energy 0.152105 Eh
Sum of electronic and zero-point Energies -349.408824 Eh
Sum of electronic and thermal Energies -349.401619 Eh
Sum of electronic and thermal Enthalpies -349.400675 Eh
Sum of electronic and thermal Free Energies -349.439906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0350 -0.7019 0.0001 0.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0065 -54.0342 -53.8120 -1.6108 0.0001 0.0001

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