GENERAL INFO

Title: 000298902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O
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: -806.580211000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4814 -1.6640 0.4296 1.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1644 -96.5830 -122.8816 9.5448 -0.3571 -0.5440

JOB |

Energies

Energy Value Units
SCF Done: -806.580180772 Eh
Zero-point correction 0.268791 Eh
Thermal correction to Energy 0.283808 Eh
Thermal correction to Enthalpy 0.284752 Eh
Thermal correction to Gibbs Free Energy 0.227044 Eh
Sum of electronic and zero-point Energies -806.311390 Eh
Sum of electronic and thermal Energies -806.296372 Eh
Sum of electronic and thermal Enthalpies -806.295428 Eh
Sum of electronic and thermal Free Energies -806.353136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5581 -1.6401 0.4290 1.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3771 -97.6710 -122.8736 9.4165 -0.4419 -0.5051

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