GENERAL INFO

Title: 000237867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O3
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: -1043.70569124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8649 1.3417 -1.2682 4.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5839 -145.9106 -146.2334 -3.5563 16.8363 -4.3160

JOB |

Energies

Energy Value Units
SCF Done: -1043.70566902 Eh
Zero-point correction 0.488357 Eh
Thermal correction to Energy 0.512054 Eh
Thermal correction to Enthalpy 0.512998 Eh
Thermal correction to Gibbs Free Energy 0.438491 Eh
Sum of electronic and zero-point Energies -1043.217312 Eh
Sum of electronic and thermal Energies -1043.193615 Eh
Sum of electronic and thermal Enthalpies -1043.192671 Eh
Sum of electronic and thermal Free Energies -1043.267178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8440 1.3701 -1.3007 4.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8550 -145.8743 -146.4855 -3.8167 17.2314 -4.2136

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