GENERAL INFO

Title: 000231105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16O2
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: -1035.12367365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5979 -1.0162 -0.4491 1.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5140 -141.2529 -145.1339 5.7642 4.5575 -9.1297

JOB |

Energies

Energy Value Units
SCF Done: -1035.12365648 Eh
Zero-point correction 0.316698 Eh
Thermal correction to Energy 0.336472 Eh
Thermal correction to Enthalpy 0.337416 Eh
Thermal correction to Gibbs Free Energy 0.265737 Eh
Sum of electronic and zero-point Energies -1034.806959 Eh
Sum of electronic and thermal Energies -1034.787184 Eh
Sum of electronic and thermal Enthalpies -1034.786240 Eh
Sum of electronic and thermal Free Energies -1034.857920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6457 1.0032 -0.4105 1.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9608 -142.3243 -144.5783 4.9034 -3.7822 9.4588

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