GENERAL INFO

Title: 000251868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154699
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: -1043.71033368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6695 -0.4041 -0.7391 1.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7163 -142.4008 -147.2911 20.0447 -8.7847 3.4363

JOB |

Energies

Energy Value Units
SCF Done: -1043.71034620 Eh
Zero-point correction 0.489346 Eh
Thermal correction to Energy 0.513130 Eh
Thermal correction to Enthalpy 0.514074 Eh
Thermal correction to Gibbs Free Energy 0.437181 Eh
Sum of electronic and zero-point Energies -1043.221000 Eh
Sum of electronic and thermal Energies -1043.197216 Eh
Sum of electronic and thermal Enthalpies -1043.196272 Eh
Sum of electronic and thermal Free Energies -1043.273166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6779 0.3305 -0.7676 1.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9676 -143.7502 -146.6840 20.8785 7.0689 -3.9114

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