GENERAL INFO

Title: 000288973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O2
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: -1003.04905052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0722 0.0015 -0.0004 1.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4597 -131.0752 -149.7686 -0.0076 0.0125 5.0118

JOB |

Energies

Energy Value Units
SCF Done: -1003.04901125 Eh
Zero-point correction 0.422489 Eh
Thermal correction to Energy 0.444751 Eh
Thermal correction to Enthalpy 0.445696 Eh
Thermal correction to Gibbs Free Energy 0.370451 Eh
Sum of electronic and zero-point Energies -1002.626522 Eh
Sum of electronic and thermal Energies -1002.604260 Eh
Sum of electronic and thermal Enthalpies -1002.603316 Eh
Sum of electronic and thermal Free Energies -1002.678560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0729 0.0000 0.0000 1.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9893 -130.7761 -150.0687 0.0000 0.0030 -4.4085

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