GENERAL INFO

Title: 000288370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O3
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: -1044.89716681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4099 -3.3642 -1.3346 3.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1196 -153.0815 -143.1719 -0.7790 -2.4473 -7.4994

JOB |

Energies

Energy Value Units
SCF Done: -1044.89742936 Eh
Zero-point correction 0.510104 Eh
Thermal correction to Energy 0.535240 Eh
Thermal correction to Enthalpy 0.536184 Eh
Thermal correction to Gibbs Free Energy 0.457580 Eh
Sum of electronic and zero-point Energies -1044.387326 Eh
Sum of electronic and thermal Energies -1044.362190 Eh
Sum of electronic and thermal Enthalpies -1044.361246 Eh
Sum of electronic and thermal Free Energies -1044.439849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3750 -3.0232 1.9951 3.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1261 -149.6212 -146.5342 0.1479 -2.6264 8.7525

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