GENERAL INFO

Title: 000054480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -881.743313622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1591 -0.0641 -0.1250 0.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9389 -103.7824 -129.7779 -22.0153 -0.0545 0.2687

JOB |

Energies

Energy Value Units
SCF Done: -881.743317761 Eh
Zero-point correction 0.271241 Eh
Thermal correction to Energy 0.287209 Eh
Thermal correction to Enthalpy 0.288154 Eh
Thermal correction to Gibbs Free Energy 0.228571 Eh
Sum of electronic and zero-point Energies -881.472076 Eh
Sum of electronic and thermal Energies -881.456108 Eh
Sum of electronic and thermal Enthalpies -881.455164 Eh
Sum of electronic and thermal Free Energies -881.514746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1596 0.0631 0.1248 0.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2375 -103.4938 -129.7780 22.0228 0.0762 0.2840

Report data Creative Commons License
This HTML file Creative Commons License