GENERAL INFO

Title: 000235604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O
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: -807.774964209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1360 -0.0960 3.2459 3.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1242 -105.9092 -122.3073 -6.6141 -0.1472 1.8044

JOB |

Energies

Energy Value Units
SCF Done: -807.774981046 Eh
Zero-point correction 0.288013 Eh
Thermal correction to Energy 0.305134 Eh
Thermal correction to Enthalpy 0.306078 Eh
Thermal correction to Gibbs Free Energy 0.242471 Eh
Sum of electronic and zero-point Energies -807.486968 Eh
Sum of electronic and thermal Energies -807.469847 Eh
Sum of electronic and thermal Enthalpies -807.468903 Eh
Sum of electronic and thermal Free Energies -807.532510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0808 0.5614 3.2003 3.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5542 -109.1816 -121.7154 -4.7157 0.7536 -3.3642

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