GENERAL INFO

Title: 000078257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20
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: -544.740336694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1418 -0.4023 0.0000 0.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6962 -81.7170 -89.5747 1.2247 -0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -544.740338434 Eh
Zero-point correction 0.300988 Eh
Thermal correction to Energy 0.314823 Eh
Thermal correction to Enthalpy 0.315768 Eh
Thermal correction to Gibbs Free Energy 0.260425 Eh
Sum of electronic and zero-point Energies -544.439350 Eh
Sum of electronic and thermal Energies -544.425515 Eh
Sum of electronic and thermal Enthalpies -544.424571 Eh
Sum of electronic and thermal Free Energies -544.479914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1466 0.4006 0.0001 0.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6500 -81.7793 -89.5747 -1.2173 -0.0005 0.0013

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