GENERAL INFO

Title: 000263132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O2
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: -1038.71657021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4127 0.3755 1.3495 1.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3909 -141.9018 -137.3457 -4.5845 -0.3948 2.4327

JOB |

Energies

Energy Value Units
SCF Done: -1038.71651871 Eh
Zero-point correction 0.382545 Eh
Thermal correction to Energy 0.405156 Eh
Thermal correction to Enthalpy 0.406100 Eh
Thermal correction to Gibbs Free Energy 0.326919 Eh
Sum of electronic and zero-point Energies -1038.333974 Eh
Sum of electronic and thermal Energies -1038.311363 Eh
Sum of electronic and thermal Enthalpies -1038.310419 Eh
Sum of electronic and thermal Free Energies -1038.389600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4650 -0.3227 -1.3447 1.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2440 -143.0870 -137.5318 2.7076 0.6082 2.3904

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