GENERAL INFO

Title: 000143853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77632
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: -503.090636235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4970 -0.5563 -0.0154 0.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8704 -69.5626 -83.0283 0.2605 1.7016 1.3006

JOB |

Energies

Energy Value Units
SCF Done: -503.090668172 Eh
Zero-point correction 0.228636 Eh
Thermal correction to Energy 0.239868 Eh
Thermal correction to Enthalpy 0.240813 Eh
Thermal correction to Gibbs Free Energy 0.191991 Eh
Sum of electronic and zero-point Energies -502.862032 Eh
Sum of electronic and thermal Energies -502.850800 Eh
Sum of electronic and thermal Enthalpies -502.849856 Eh
Sum of electronic and thermal Free Energies -502.898677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5508 -0.5030 -0.0126 0.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9203 -69.7075 -83.0462 0.1878 1.7641 1.1153

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