GENERAL INFO

Title: 000158362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 5
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: -1270.09893542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7612 -5.1402 -3.6094 6.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0069 -170.0391 -165.1736 -1.4374 -2.8008 -10.2355

JOB |

Energies

Energy Value Units
SCF Done: -1270.09894969 Eh
Zero-point correction 0.505851 Eh
Thermal correction to Energy 0.534030 Eh
Thermal correction to Enthalpy 0.534974 Eh
Thermal correction to Gibbs Free Energy 0.449765 Eh
Sum of electronic and zero-point Energies -1269.593099 Eh
Sum of electronic and thermal Energies -1269.564920 Eh
Sum of electronic and thermal Enthalpies -1269.563976 Eh
Sum of electronic and thermal Free Energies -1269.649185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6541 5.0840 -3.7083 6.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8121 -169.3079 -165.8162 -1.5329 3.8744 10.2339

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