GENERAL INFO

Title: 000111179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -730.452620432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7451 -3.2601 -1.8493 3.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9053 -107.2527 -103.9792 -1.9223 -4.1131 2.4262

JOB |

Energies

Energy Value Units
SCF Done: -730.452636004 Eh
Zero-point correction 0.256399 Eh
Thermal correction to Energy 0.270586 Eh
Thermal correction to Enthalpy 0.271531 Eh
Thermal correction to Gibbs Free Energy 0.214232 Eh
Sum of electronic and zero-point Energies -730.196237 Eh
Sum of electronic and thermal Energies -730.182050 Eh
Sum of electronic and thermal Enthalpies -730.181105 Eh
Sum of electronic and thermal Free Energies -730.238404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6721 -3.7521 0.2741 3.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6780 -104.2329 -107.3889 -3.5597 -1.7886 2.6161

Report data Creative Commons License
This HTML file Creative Commons License