GENERAL INFO

Title: 000070812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -542.364958718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7642 -76.9051 -89.0262 -0.0002 0.0023 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -542.364958723 Eh
Zero-point correction 0.253976 Eh
Thermal correction to Energy 0.267502 Eh
Thermal correction to Enthalpy 0.268446 Eh
Thermal correction to Gibbs Free Energy 0.215107 Eh
Sum of electronic and zero-point Energies -542.110983 Eh
Sum of electronic and thermal Energies -542.097457 Eh
Sum of electronic and thermal Enthalpies -542.096513 Eh
Sum of electronic and thermal Free Energies -542.149852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7642 -76.9051 -89.0262 -0.0003 -0.0023 0.0001

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