GENERAL INFO

Title: 000290975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O4
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: -1188.99331593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5459 -1.6077 -0.5369 1.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2586 -147.3302 -151.5437 -9.5570 -11.8724 -5.3493

JOB |

Energies

Energy Value Units
SCF Done: -1188.99325232 Eh
Zero-point correction 0.388610 Eh
Thermal correction to Energy 0.412928 Eh
Thermal correction to Enthalpy 0.413872 Eh
Thermal correction to Gibbs Free Energy 0.332820 Eh
Sum of electronic and zero-point Energies -1188.604643 Eh
Sum of electronic and thermal Energies -1188.580324 Eh
Sum of electronic and thermal Enthalpies -1188.579380 Eh
Sum of electronic and thermal Free Energies -1188.660433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7985 -1.5653 -0.2840 1.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8176 -152.3119 -150.3642 -9.2966 -9.1180 -7.4699

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