GENERAL INFO

Title: 000187357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 1
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: -692.406780018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7898 1.8597 -1.1548 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7512 -85.2092 -105.6284 -6.4134 4.1345 -1.8375

JOB |

Energies

Energy Value Units
SCF Done: -692.406751692 Eh
Zero-point correction 0.251926 Eh
Thermal correction to Energy 0.264675 Eh
Thermal correction to Enthalpy 0.265619 Eh
Thermal correction to Gibbs Free Energy 0.213174 Eh
Sum of electronic and zero-point Energies -692.154826 Eh
Sum of electronic and thermal Energies -692.142077 Eh
Sum of electronic and thermal Enthalpies -692.141133 Eh
Sum of electronic and thermal Free Energies -692.193578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8508 -1.8408 -1.1419 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4851 -85.9202 -105.5410 -6.2209 -4.2077 1.4792

Report data Creative Commons License
This HTML file Creative Commons License