GENERAL INFO

Title: 000033800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21624
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: -503.097073647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4663 0.1529 0.0871 0.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7696 -70.0759 -82.9632 -0.3797 -2.4208 -0.8712

JOB |

Energies

Energy Value Units
SCF Done: -503.097089269 Eh
Zero-point correction 0.228570 Eh
Thermal correction to Energy 0.239860 Eh
Thermal correction to Enthalpy 0.240805 Eh
Thermal correction to Gibbs Free Energy 0.191152 Eh
Sum of electronic and zero-point Energies -502.868519 Eh
Sum of electronic and thermal Energies -502.857229 Eh
Sum of electronic and thermal Enthalpies -502.856285 Eh
Sum of electronic and thermal Free Energies -502.905937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4767 -0.1158 0.0879 0.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9452 -70.0647 -82.9579 -0.4920 2.3727 1.0583

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