GENERAL INFO

Title: 000248790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O2
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: -1005.41366299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6850 0.2632 -0.2394 2.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6197 -135.1069 -145.6458 10.9042 -21.9711 1.5899

JOB |

Energies

Energy Value Units
SCF Done: -1005.41365849 Eh
Zero-point correction 0.466658 Eh
Thermal correction to Energy 0.489972 Eh
Thermal correction to Enthalpy 0.490916 Eh
Thermal correction to Gibbs Free Energy 0.415737 Eh
Sum of electronic and zero-point Energies -1004.947001 Eh
Sum of electronic and thermal Energies -1004.923686 Eh
Sum of electronic and thermal Enthalpies -1004.922742 Eh
Sum of electronic and thermal Free Energies -1004.997921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6868 -0.2708 -0.2092 2.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5933 -135.0923 -146.0823 10.8494 22.5213 -1.7370

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