GENERAL INFO

Title: 000051862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -842.593870489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6476 -2.3208 -0.8892 5.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8330 -105.9597 -115.9408 -12.6660 14.2649 1.1895

JOB |

Energies

Energy Value Units
SCF Done: -842.593867721 Eh
Zero-point correction 0.253660 Eh
Thermal correction to Energy 0.271839 Eh
Thermal correction to Enthalpy 0.272784 Eh
Thermal correction to Gibbs Free Energy 0.205273 Eh
Sum of electronic and zero-point Energies -842.340208 Eh
Sum of electronic and thermal Energies -842.322028 Eh
Sum of electronic and thermal Enthalpies -842.321084 Eh
Sum of electronic and thermal Free Energies -842.388595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5864 2.4956 -0.7187 5.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3598 -105.7727 -115.8590 -10.8091 -15.7805 -1.5371

Report data Creative Commons License
This HTML file Creative Commons License