GENERAL INFO

Title: 000145949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 4
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: -972.001924388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0826 0.0858 -0.0382 4.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9744 -121.3657 -127.5481 -0.7815 -7.9155 -0.0681

JOB |

Energies

Energy Value Units
SCF Done: -972.001894127 Eh
Zero-point correction 0.257479 Eh
Thermal correction to Energy 0.275048 Eh
Thermal correction to Enthalpy 0.275992 Eh
Thermal correction to Gibbs Free Energy 0.209114 Eh
Sum of electronic and zero-point Energies -971.744416 Eh
Sum of electronic and thermal Energies -971.726846 Eh
Sum of electronic and thermal Enthalpies -971.725902 Eh
Sum of electronic and thermal Free Energies -971.792780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0833 0.0377 -0.0379 4.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2413 -121.3766 -127.5564 -0.1307 -7.9580 0.0648

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