GENERAL INFO

Title: 000112529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24
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: -775.428323046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0243 0.0017 0.0798 0.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8938 -123.7562 -114.3361 2.4293 0.6137 -3.1397

JOB |

Energies

Energy Value Units
SCF Done: -775.428221162 Eh
Zero-point correction 0.376782 Eh
Thermal correction to Energy 0.397126 Eh
Thermal correction to Enthalpy 0.398070 Eh
Thermal correction to Gibbs Free Energy 0.326109 Eh
Sum of electronic and zero-point Energies -775.051440 Eh
Sum of electronic and thermal Energies -775.031095 Eh
Sum of electronic and thermal Enthalpies -775.030151 Eh
Sum of electronic and thermal Free Energies -775.102112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0248 -0.0089 0.0792 0.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0937 -122.6513 -115.2397 2.7474 1.0892 -4.1567

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