GENERAL INFO

Title: 000095547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60866
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: -842.659510081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8685 2.1178 2.6805 3.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7548 -110.5868 -110.0367 -16.0161 -12.6870 6.8342

JOB |

Energies

Energy Value Units
SCF Done: -842.659476221 Eh
Zero-point correction 0.255602 Eh
Thermal correction to Energy 0.272727 Eh
Thermal correction to Enthalpy 0.273672 Eh
Thermal correction to Gibbs Free Energy 0.208298 Eh
Sum of electronic and zero-point Energies -842.403874 Eh
Sum of electronic and thermal Energies -842.386749 Eh
Sum of electronic and thermal Enthalpies -842.385805 Eh
Sum of electronic and thermal Free Energies -842.451178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9731 -3.3572 -0.0100 3.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1167 -102.6681 -117.4065 -21.6266 -0.7029 -0.6452

Report data Creative Commons License
This HTML file Creative Commons License