GENERAL INFO

Title: 000055573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 O 1
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: -804.212797396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3315 -3.9582 0.0001 4.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1508 -112.7805 -120.3343 8.1594 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -804.212794836 Eh
Zero-point correction 0.225594 Eh
Thermal correction to Energy 0.238668 Eh
Thermal correction to Enthalpy 0.239612 Eh
Thermal correction to Gibbs Free Energy 0.186351 Eh
Sum of electronic and zero-point Energies -803.987201 Eh
Sum of electronic and thermal Energies -803.974127 Eh
Sum of electronic and thermal Enthalpies -803.973183 Eh
Sum of electronic and thermal Free Energies -804.026444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3644 -3.9470 0.0001 4.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3087 -112.5361 -120.3342 8.3659 -0.0001 -0.0002

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