GENERAL INFO

Title: 000114440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16
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: -504.204149571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1975 0.9935 -0.0372 1.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8093 -77.2785 -71.9556 -0.5533 -2.9018 -1.0340

JOB |

Energies

Energy Value Units
SCF Done: -504.204125209 Eh
Zero-point correction 0.246262 Eh
Thermal correction to Energy 0.258937 Eh
Thermal correction to Enthalpy 0.259881 Eh
Thermal correction to Gibbs Free Energy 0.206163 Eh
Sum of electronic and zero-point Energies -503.957863 Eh
Sum of electronic and thermal Energies -503.945188 Eh
Sum of electronic and thermal Enthalpies -503.944244 Eh
Sum of electronic and thermal Free Energies -503.997962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2034 0.9923 0.0418 1.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0595 -77.4509 -71.6883 0.6077 -2.3855 0.9437

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