GENERAL INFO

Title: 000195393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1013.49621442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9030 0.1066 -2.2212 8.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8261 -95.5058 -133.0802 6.7746 4.7068 -12.0381

JOB |

Energies

Energy Value Units
SCF Done: -1013.49618264 Eh
Zero-point correction 0.312227 Eh
Thermal correction to Energy 0.331503 Eh
Thermal correction to Enthalpy 0.332447 Eh
Thermal correction to Gibbs Free Energy 0.262745 Eh
Sum of electronic and zero-point Energies -1013.183956 Eh
Sum of electronic and thermal Energies -1013.164679 Eh
Sum of electronic and thermal Enthalpies -1013.163735 Eh
Sum of electronic and thermal Free Energies -1013.233438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6911 1.7634 2.0594 8.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4036 -92.5683 -136.6294 -0.4784 5.1386 -1.3090

Report data Creative Commons License
This HTML file Creative Commons License