GENERAL INFO

Title: 000243353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O3
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: -1005.68768223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0801 0.8360 0.7367 4.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0045 -139.6974 -138.2735 -23.8318 -15.8578 -2.6678

JOB |

Energies

Energy Value Units
SCF Done: -1005.68763925 Eh
Zero-point correction 0.484433 Eh
Thermal correction to Energy 0.506966 Eh
Thermal correction to Enthalpy 0.507910 Eh
Thermal correction to Gibbs Free Energy 0.434799 Eh
Sum of electronic and zero-point Energies -1005.203206 Eh
Sum of electronic and thermal Energies -1005.180673 Eh
Sum of electronic and thermal Enthalpies -1005.179729 Eh
Sum of electronic and thermal Free Energies -1005.252840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0697 0.8831 0.7387 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8410 -140.2932 -138.2917 -24.3897 -15.9876 -2.8753

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