GENERAL INFO

Title: 000134806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 1
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: -925.470908946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1613 0.2451 -3.4111 3.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7328 -130.0182 -140.5808 -3.9453 -1.4781 10.5172

JOB |

Energies

Energy Value Units
SCF Done: -925.470919612 Eh
Zero-point correction 0.373756 Eh
Thermal correction to Energy 0.393797 Eh
Thermal correction to Enthalpy 0.394742 Eh
Thermal correction to Gibbs Free Energy 0.323278 Eh
Sum of electronic and zero-point Energies -925.097163 Eh
Sum of electronic and thermal Energies -925.077122 Eh
Sum of electronic and thermal Enthalpies -925.076178 Eh
Sum of electronic and thermal Free Energies -925.147642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0188 1.0819 -3.2918 3.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3343 -124.8104 -146.5302 -3.9356 -0.7009 -3.7067

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