GENERAL INFO

Title: 000110188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -969.544558074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9035 1.1554 0.6574 1.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5151 -144.3911 -147.6806 -5.5903 -3.0062 5.5288

JOB |

Energies

Energy Value Units
SCF Done: -969.544556160 Eh
Zero-point correction 0.487863 Eh
Thermal correction to Energy 0.513211 Eh
Thermal correction to Enthalpy 0.514156 Eh
Thermal correction to Gibbs Free Energy 0.428808 Eh
Sum of electronic and zero-point Energies -969.056693 Eh
Sum of electronic and thermal Energies -969.031345 Eh
Sum of electronic and thermal Enthalpies -969.030401 Eh
Sum of electronic and thermal Free Energies -969.115748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9070 -1.3172 -0.1664 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6039 -140.1929 -151.8764 -6.2114 -0.5580 -0.1828

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