GENERAL INFO

Title: 000274952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO4
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: -970.784659288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 5.7468 -0.1727 5.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0902 -121.4530 -122.7174 -21.8750 -0.3803 0.3488

JOB |

Energies

Energy Value Units
SCF Done: -970.784637395 Eh
Zero-point correction 0.233431 Eh
Thermal correction to Energy 0.250223 Eh
Thermal correction to Enthalpy 0.251167 Eh
Thermal correction to Gibbs Free Energy 0.187889 Eh
Sum of electronic and zero-point Energies -970.551206 Eh
Sum of electronic and thermal Energies -970.534414 Eh
Sum of electronic and thermal Enthalpies -970.533470 Eh
Sum of electronic and thermal Free Energies -970.596748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6803 -5.7323 0.0030 5.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2096 -121.0489 -122.7245 -22.3406 -0.0004 -0.0132

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