GENERAL INFO

Title: 000013043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -465.016545948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8201 -0.0927 -0.0437 0.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3218 -66.1459 -75.9984 -0.2081 -0.0471 -1.7759

JOB |

Energies

Energy Value Units
SCF Done: -465.016545601 Eh
Zero-point correction 0.223386 Eh
Thermal correction to Energy 0.233597 Eh
Thermal correction to Enthalpy 0.234541 Eh
Thermal correction to Gibbs Free Energy 0.187283 Eh
Sum of electronic and zero-point Energies -464.793160 Eh
Sum of electronic and thermal Energies -464.782949 Eh
Sum of electronic and thermal Enthalpies -464.782005 Eh
Sum of electronic and thermal Free Energies -464.829263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8204 -0.0906 0.0438 0.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5268 -66.1424 -76.0037 0.2317 -0.0617 1.7634

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