GENERAL INFO

Title: 000041935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -970.663245307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 3.2070 -0.1679 3.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3409 -132.6229 -125.3788 21.3021 1.5066 1.0677

JOB |

Energies

Energy Value Units
SCF Done: -970.663224485 Eh
Zero-point correction 0.232688 Eh
Thermal correction to Energy 0.249933 Eh
Thermal correction to Enthalpy 0.250877 Eh
Thermal correction to Gibbs Free Energy 0.187222 Eh
Sum of electronic and zero-point Energies -970.430537 Eh
Sum of electronic and thermal Energies -970.413292 Eh
Sum of electronic and thermal Enthalpies -970.412348 Eh
Sum of electronic and thermal Free Energies -970.476002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3860 3.1839 0.2458 3.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5793 -131.9147 -125.4227 -21.4601 1.2058 -1.3710

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