GENERAL INFO

Title: 000150741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99755
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: -880.515686662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1412 3.2792 -0.0064 8.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2512 -105.8197 -125.0008 -14.1234 0.0344 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -880.515685720 Eh
Zero-point correction 0.249936 Eh
Thermal correction to Energy 0.264821 Eh
Thermal correction to Enthalpy 0.265765 Eh
Thermal correction to Gibbs Free Energy 0.207974 Eh
Sum of electronic and zero-point Energies -880.265749 Eh
Sum of electronic and thermal Energies -880.250865 Eh
Sum of electronic and thermal Enthalpies -880.249920 Eh
Sum of electronic and thermal Free Energies -880.307711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1546 3.2456 -0.0064 8.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9374 -105.8835 -125.0009 -14.1006 0.0337 0.0045

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