GENERAL INFO

Title: 000016479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -503.107796025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5008 0.0288 0.0022 0.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6574 -68.6545 -82.7941 0.5090 -0.0548 0.2435

JOB |

Energies

Energy Value Units
SCF Done: -503.107740373 Eh
Zero-point correction 0.226894 Eh
Thermal correction to Energy 0.238891 Eh
Thermal correction to Enthalpy 0.239835 Eh
Thermal correction to Gibbs Free Energy 0.189495 Eh
Sum of electronic and zero-point Energies -502.880847 Eh
Sum of electronic and thermal Energies -502.868850 Eh
Sum of electronic and thermal Enthalpies -502.867906 Eh
Sum of electronic and thermal Free Energies -502.918245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4963 -0.0714 -0.0005 0.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5964 -68.7360 -82.7973 0.4946 0.0007 -0.0002

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