GENERAL INFO

Title: 000287284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20O4
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: -1187.78231315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7472 1.8223 1.5371 5.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6116 -144.3760 -151.6412 7.7720 4.1829 7.3727

JOB |

Energies

Energy Value Units
SCF Done: -1187.78233020 Eh
Zero-point correction 0.367077 Eh
Thermal correction to Energy 0.391419 Eh
Thermal correction to Enthalpy 0.392363 Eh
Thermal correction to Gibbs Free Energy 0.306984 Eh
Sum of electronic and zero-point Energies -1187.415253 Eh
Sum of electronic and thermal Energies -1187.390912 Eh
Sum of electronic and thermal Enthalpies -1187.389967 Eh
Sum of electronic and thermal Free Energies -1187.475347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8903 -1.8159 1.0024 5.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3185 -142.6192 -154.7102 10.4747 -2.6842 -4.6239

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