GENERAL INFO

Title: 000073845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 3
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: -880.733774264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2477 2.8876 1.8812 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4670 -121.2465 -109.4866 0.3723 -7.7524 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -880.733781820 Eh
Zero-point correction 0.261618 Eh
Thermal correction to Energy 0.279159 Eh
Thermal correction to Enthalpy 0.280103 Eh
Thermal correction to Gibbs Free Energy 0.212033 Eh
Sum of electronic and zero-point Energies -880.472164 Eh
Sum of electronic and thermal Energies -880.454623 Eh
Sum of electronic and thermal Enthalpies -880.453679 Eh
Sum of electronic and thermal Free Energies -880.521749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3919 -1.1661 -3.2291 3.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7674 -116.8816 -114.7864 -6.6556 4.9917 -6.4802

Report data Creative Commons License
This HTML file Creative Commons License