GENERAL INFO

Title: 000228452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O2
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: -997.045113448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5532 1.6674 2.2558 2.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5140 -129.0409 -134.1513 2.2855 -0.9146 6.8000

JOB |

Energies

Energy Value Units
SCF Done: -997.045162574 Eh
Zero-point correction 0.309037 Eh
Thermal correction to Energy 0.329020 Eh
Thermal correction to Enthalpy 0.329964 Eh
Thermal correction to Gibbs Free Energy 0.255859 Eh
Sum of electronic and zero-point Energies -996.736125 Eh
Sum of electronic and thermal Energies -996.716143 Eh
Sum of electronic and thermal Enthalpies -996.715199 Eh
Sum of electronic and thermal Free Energies -996.789304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1079 -2.7297 -0.8441 2.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9381 -123.6992 -137.1601 -0.7725 5.8609 -0.1920

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