GENERAL INFO

Title: 000126321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 O 1
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: -1006.39417351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5012 0.8673 1.2536 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9999 -146.5943 -150.6975 -8.7499 -12.6269 1.6143

JOB |

Energies

Energy Value Units
SCF Done: -1006.39412210 Eh
Zero-point correction 0.471004 Eh
Thermal correction to Energy 0.496271 Eh
Thermal correction to Enthalpy 0.497215 Eh
Thermal correction to Gibbs Free Energy 0.415512 Eh
Sum of electronic and zero-point Energies -1005.923118 Eh
Sum of electronic and thermal Energies -1005.897852 Eh
Sum of electronic and thermal Enthalpies -1005.896907 Eh
Sum of electronic and thermal Free Energies -1005.978610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5425 -1.1615 0.8750 2.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2599 -145.2412 -151.1710 -12.0998 9.0031 -0.3023

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