GENERAL INFO

Title: 000150674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99794
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: -880.516488428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6431 -0.6682 0.0127 8.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0181 -102.8653 -125.0526 4.0048 -0.0540 0.0951

JOB |

Energies

Energy Value Units
SCF Done: -880.516471044 Eh
Zero-point correction 0.249173 Eh
Thermal correction to Energy 0.265188 Eh
Thermal correction to Enthalpy 0.266132 Eh
Thermal correction to Gibbs Free Energy 0.205561 Eh
Sum of electronic and zero-point Energies -880.267298 Eh
Sum of electronic and thermal Energies -880.251283 Eh
Sum of electronic and thermal Enthalpies -880.250339 Eh
Sum of electronic and thermal Free Energies -880.310910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6312 -0.8063 0.0000 8.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8881 -102.9666 -125.0521 -4.5485 -0.0069 0.0030

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