GENERAL INFO

Title: 000246880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O
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: -892.141868135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3588 -1.0038 -1.0827 1.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9588 -133.6494 -133.5305 -1.5660 -5.3553 -2.7030

JOB |

Energies

Energy Value Units
SCF Done: -892.141904718 Eh
Zero-point correction 0.456383 Eh
Thermal correction to Energy 0.477450 Eh
Thermal correction to Enthalpy 0.478394 Eh
Thermal correction to Gibbs Free Energy 0.409687 Eh
Sum of electronic and zero-point Energies -891.685522 Eh
Sum of electronic and thermal Energies -891.664455 Eh
Sum of electronic and thermal Enthalpies -891.663510 Eh
Sum of electronic and thermal Free Energies -891.732218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3480 1.0414 1.0502 1.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0595 -133.8864 -133.1109 1.7904 5.3529 -2.6419

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