GENERAL INFO

Title: 000222807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132374
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: -1043.72068018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1098 0.4132 -1.2626 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2781 -146.5250 -142.7008 6.1119 22.2634 3.7195

JOB |

Energies

Energy Value Units
SCF Done: -1043.72068636 Eh
Zero-point correction 0.488851 Eh
Thermal correction to Energy 0.512524 Eh
Thermal correction to Enthalpy 0.513468 Eh
Thermal correction to Gibbs Free Energy 0.437697 Eh
Sum of electronic and zero-point Energies -1043.231836 Eh
Sum of electronic and thermal Energies -1043.208162 Eh
Sum of electronic and thermal Enthalpies -1043.207218 Eh
Sum of electronic and thermal Free Energies -1043.282990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1113 0.4182 -1.2584 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2499 -146.5406 -142.7858 6.2816 22.3801 3.6190

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