GENERAL INFO

Title: 000092149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 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: -1121.04226353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0117 0.2219 -3.8003 5.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3346 -150.4152 -163.2974 -7.4428 -4.6838 1.2450

JOB |

Energies

Energy Value Units
SCF Done: -1121.04230969 Eh
Zero-point correction 0.522432 Eh
Thermal correction to Energy 0.547683 Eh
Thermal correction to Enthalpy 0.548627 Eh
Thermal correction to Gibbs Free Energy 0.468164 Eh
Sum of electronic and zero-point Energies -1120.519878 Eh
Sum of electronic and thermal Energies -1120.494627 Eh
Sum of electronic and thermal Enthalpies -1120.493682 Eh
Sum of electronic and thermal Free Energies -1120.574146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0263 0.2841 3.7810 5.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2739 -150.3593 -163.5689 8.1438 4.0752 -0.3245

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