GENERAL INFO

Title: 000022616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 4
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: -1194.94789481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4492 3.3405 -2.9968 7.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7104 -165.5254 -160.8498 -11.9464 -11.3805 -5.0591

JOB |

Energies

Energy Value Units
SCF Done: -1194.94819128 Eh
Zero-point correction 0.506062 Eh
Thermal correction to Energy 0.530749 Eh
Thermal correction to Enthalpy 0.531693 Eh
Thermal correction to Gibbs Free Energy 0.453416 Eh
Sum of electronic and zero-point Energies -1194.442129 Eh
Sum of electronic and thermal Energies -1194.417442 Eh
Sum of electronic and thermal Enthalpies -1194.416498 Eh
Sum of electronic and thermal Free Energies -1194.494775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4825 1.9041 -4.0100 7.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5716 -165.0923 -158.4970 -9.0832 -4.9159 -2.7698

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