GENERAL INFO

Title: 000250787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155537
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: -967.391440289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2096 -1.6306 2.6104 5.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5449 -138.8533 -136.8602 13.1806 -13.0106 2.8131

JOB |

Energies

Energy Value Units
SCF Done: -967.391453521 Eh
Zero-point correction 0.465853 Eh
Thermal correction to Energy 0.486197 Eh
Thermal correction to Enthalpy 0.487142 Eh
Thermal correction to Gibbs Free Energy 0.418426 Eh
Sum of electronic and zero-point Energies -966.925601 Eh
Sum of electronic and thermal Energies -966.905256 Eh
Sum of electronic and thermal Enthalpies -966.904312 Eh
Sum of electronic and thermal Free Energies -966.973028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2356 1.3589 -2.7190 5.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9332 -138.2512 -137.1277 -11.8041 13.9326 2.8057

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