GENERAL INFO

Title: 000178500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 3
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: -873.498532200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0316 -10.2711 -0.4003 10.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4822 -117.1091 -107.5105 7.1556 -10.9333 4.0084

JOB |

Energies

Energy Value Units
SCF Done: -873.498537652 Eh
Zero-point correction 0.210007 Eh
Thermal correction to Energy 0.226016 Eh
Thermal correction to Enthalpy 0.226960 Eh
Thermal correction to Gibbs Free Energy 0.164463 Eh
Sum of electronic and zero-point Energies -873.288531 Eh
Sum of electronic and thermal Energies -873.272522 Eh
Sum of electronic and thermal Enthalpies -873.271578 Eh
Sum of electronic and thermal Free Energies -873.334074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8340 -10.2913 0.3409 10.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3292 -117.5631 -107.6276 -8.2169 -10.8490 -3.7999

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