GENERAL INFO

Title: 000254077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157784
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: -967.356871853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4851 -0.8987 1.4847 4.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6285 -128.8200 -141.0472 0.7887 17.4251 2.4767

JOB |

Energies

Energy Value Units
SCF Done: -967.356909620 Eh
Zero-point correction 0.461208 Eh
Thermal correction to Energy 0.483415 Eh
Thermal correction to Enthalpy 0.484359 Eh
Thermal correction to Gibbs Free Energy 0.412690 Eh
Sum of electronic and zero-point Energies -966.895702 Eh
Sum of electronic and thermal Energies -966.873495 Eh
Sum of electronic and thermal Enthalpies -966.872551 Eh
Sum of electronic and thermal Free Energies -966.944220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4935 -0.8991 1.4602 4.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7742 -128.9919 -140.9134 0.7617 17.7075 2.6711

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