GENERAL INFO

Title: 000233184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O3
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: -1075.75712409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 -0.0064 -3.7861 3.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2434 -138.5336 -131.9757 0.1732 0.0826 0.1152

JOB |

Energies

Energy Value Units
SCF Done: -1075.75706309 Eh
Zero-point correction 0.379485 Eh
Thermal correction to Energy 0.402910 Eh
Thermal correction to Enthalpy 0.403854 Eh
Thermal correction to Gibbs Free Energy 0.323822 Eh
Sum of electronic and zero-point Energies -1075.377578 Eh
Sum of electronic and thermal Energies -1075.354153 Eh
Sum of electronic and thermal Enthalpies -1075.353209 Eh
Sum of electronic and thermal Free Energies -1075.433241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 0.0111 -3.7863 3.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1988 -138.5782 -132.6981 0.1246 0.1296 0.0690

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