GENERAL INFO

Title: 000259029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O3
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: -1042.50213281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0127 -1.6324 -0.5837 2.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9807 -143.8739 -146.5868 -30.2829 -0.1563 0.4875

JOB |

Energies

Energy Value Units
SCF Done: -1042.50212656 Eh
Zero-point correction 0.467653 Eh
Thermal correction to Energy 0.490774 Eh
Thermal correction to Enthalpy 0.491718 Eh
Thermal correction to Gibbs Free Energy 0.415401 Eh
Sum of electronic and zero-point Energies -1042.034474 Eh
Sum of electronic and thermal Energies -1042.011353 Eh
Sum of electronic and thermal Enthalpies -1042.010409 Eh
Sum of electronic and thermal Free Energies -1042.086725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0000 1.6354 -0.5968 2.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1275 -144.2701 -146.5557 -29.9914 0.3232 -0.6258

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