GENERAL INFO

Title: 000232011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O2
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: -1000.68244013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4020 0.0033 0.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4577 -135.2403 -150.9874 0.0000 0.7695 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1000.68244502 Eh
Zero-point correction 0.372636 Eh
Thermal correction to Energy 0.396397 Eh
Thermal correction to Enthalpy 0.397341 Eh
Thermal correction to Gibbs Free Energy 0.317246 Eh
Sum of electronic and zero-point Energies -1000.309809 Eh
Sum of electronic and thermal Energies -1000.286048 Eh
Sum of electronic and thermal Enthalpies -1000.285104 Eh
Sum of electronic and thermal Free Energies -1000.365199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0015 0.4020 0.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4532 -150.9918 -135.2842 -0.6137 -0.0023 -0.0586

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