GENERAL INFO

Title: 000170050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 O 3
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: -1157.89765349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2732 -3.3752 1.6196 4.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6821 -163.1974 -168.6291 3.5444 -2.2948 -0.3819

JOB |

Energies

Energy Value Units
SCF Done: -1157.89761352 Eh
Zero-point correction 0.501232 Eh
Thermal correction to Energy 0.530433 Eh
Thermal correction to Enthalpy 0.531377 Eh
Thermal correction to Gibbs Free Energy 0.435106 Eh
Sum of electronic and zero-point Energies -1157.396381 Eh
Sum of electronic and thermal Energies -1157.367181 Eh
Sum of electronic and thermal Enthalpies -1157.366237 Eh
Sum of electronic and thermal Free Energies -1157.462508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3502 -3.6463 -0.5968 4.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8204 -163.3344 -167.3280 3.6247 -0.0056 2.2022

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