GENERAL INFO

Title: 000298918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O2
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: -880.559798532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8375 -1.1665 -0.5320 2.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3446 -98.4766 -126.5754 4.7736 1.8964 -3.7625

JOB |

Energies

Energy Value Units
SCF Done: -880.559788046 Eh
Zero-point correction 0.251142 Eh
Thermal correction to Energy 0.266396 Eh
Thermal correction to Enthalpy 0.267340 Eh
Thermal correction to Gibbs Free Energy 0.208133 Eh
Sum of electronic and zero-point Energies -880.308646 Eh
Sum of electronic and thermal Energies -880.293392 Eh
Sum of electronic and thermal Enthalpies -880.292448 Eh
Sum of electronic and thermal Free Energies -880.351655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0277 0.7823 -0.5438 2.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2738 -97.0175 -126.7743 1.3484 -2.7498 2.1328

Report data Creative Commons License
This HTML file Creative Commons License