GENERAL INFO

Title: 000002361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 O 2
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: -880.532205073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8144 3.6064 0.2406 4.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1582 -115.8545 -128.0201 7.1194 0.5499 0.3184

JOB |

Energies

Energy Value Units
SCF Done: -880.532196349 Eh
Zero-point correction 0.250241 Eh
Thermal correction to Energy 0.265660 Eh
Thermal correction to Enthalpy 0.266604 Eh
Thermal correction to Gibbs Free Energy 0.206147 Eh
Sum of electronic and zero-point Energies -880.281956 Eh
Sum of electronic and thermal Energies -880.266536 Eh
Sum of electronic and thermal Enthalpies -880.265592 Eh
Sum of electronic and thermal Free Energies -880.326050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8249 -3.6090 0.0327 4.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2552 -115.6929 -128.0147 7.2386 -0.0064 0.3866

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