GENERAL INFO

Title: 000142675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14
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: -426.852697530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5132 0.0006 0.0000 2.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3450 -64.4005 -64.4865 -0.0005 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -426.852697529 Eh
Zero-point correction 0.211197 Eh
Thermal correction to Energy 0.223307 Eh
Thermal correction to Enthalpy 0.224251 Eh
Thermal correction to Gibbs Free Energy 0.171958 Eh
Sum of electronic and zero-point Energies -426.641500 Eh
Sum of electronic and thermal Energies -426.629391 Eh
Sum of electronic and thermal Enthalpies -426.628447 Eh
Sum of electronic and thermal Free Energies -426.680740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5132 0.0002 0.0000 2.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0640 -64.4005 -64.4865 0.0004 0.0002 0.0000

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