GENERAL INFO

Title: 000156240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 3
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: -1073.43533300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1129 1.4474 -1.8576 2.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5275 -118.8363 -157.3155 14.0871 -0.4995 -7.6222

JOB |

Energies

Energy Value Units
SCF Done: -1073.43534555 Eh
Zero-point correction 0.336044 Eh
Thermal correction to Energy 0.357808 Eh
Thermal correction to Enthalpy 0.358752 Eh
Thermal correction to Gibbs Free Energy 0.284645 Eh
Sum of electronic and zero-point Energies -1073.099302 Eh
Sum of electronic and thermal Energies -1073.077537 Eh
Sum of electronic and thermal Enthalpies -1073.076593 Eh
Sum of electronic and thermal Free Energies -1073.150701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1642 1.4071 -1.8570 2.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0227 -119.8109 -157.1034 14.0131 -0.3170 -7.6609

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