GENERAL INFO

Title: 000276116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28
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: -777.864657750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6157 0.0475 -0.0734 0.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1944 -115.5805 -125.5116 3.9681 -4.4427 4.4580

JOB |

Energies

Energy Value Units
SCF Done: -777.864641103 Eh
Zero-point correction 0.421961 Eh
Thermal correction to Energy 0.443746 Eh
Thermal correction to Enthalpy 0.444691 Eh
Thermal correction to Gibbs Free Energy 0.369011 Eh
Sum of electronic and zero-point Energies -777.442680 Eh
Sum of electronic and thermal Energies -777.420895 Eh
Sum of electronic and thermal Enthalpies -777.419951 Eh
Sum of electronic and thermal Free Energies -777.495630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6155 0.0461 0.0756 0.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6034 -115.4141 -125.6556 -3.8918 -4.5124 -4.2568

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