GENERAL INFO

Title: 000150246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -768.490514111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9257 -1.6838 -1.7069 2.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1092 -102.4800 -116.6654 -3.4574 -5.0342 -6.7437

JOB |

Energies

Energy Value Units
SCF Done: -768.490517163 Eh
Zero-point correction 0.263432 Eh
Thermal correction to Energy 0.277196 Eh
Thermal correction to Enthalpy 0.278140 Eh
Thermal correction to Gibbs Free Energy 0.223136 Eh
Sum of electronic and zero-point Energies -768.227086 Eh
Sum of electronic and thermal Energies -768.213321 Eh
Sum of electronic and thermal Enthalpies -768.212377 Eh
Sum of electronic and thermal Free Energies -768.267381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9206 1.6726 -1.7207 2.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3023 -102.2748 -116.7514 -3.3249 4.9405 6.5683

Report data Creative Commons License
This HTML file Creative Commons License