GENERAL INFO

Title: 000289713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O2
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: -967.285014729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6675 0.3046 -0.8484 2.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3378 -134.2085 -138.5836 0.5080 3.7331 1.9809

JOB |

Energies

Energy Value Units
SCF Done: -967.284993321 Eh
Zero-point correction 0.456661 Eh
Thermal correction to Energy 0.482044 Eh
Thermal correction to Enthalpy 0.482988 Eh
Thermal correction to Gibbs Free Energy 0.396265 Eh
Sum of electronic and zero-point Energies -966.828333 Eh
Sum of electronic and thermal Energies -966.802949 Eh
Sum of electronic and thermal Enthalpies -966.802005 Eh
Sum of electronic and thermal Free Energies -966.888728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6605 0.3466 0.8542 2.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1221 -134.2321 -138.4745 -0.2354 3.7676 -1.9538

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