GENERAL INFO

Title: 000289441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3
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: -819.436567408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4892 -2.5056 0.6647 3.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1665 -99.7293 -107.9905 10.6540 -3.5452 -2.6249

JOB |

Energies

Energy Value Units
SCF Done: -819.436552476 Eh
Zero-point correction 0.216799 Eh
Thermal correction to Energy 0.231550 Eh
Thermal correction to Enthalpy 0.232495 Eh
Thermal correction to Gibbs Free Energy 0.171789 Eh
Sum of electronic and zero-point Energies -819.219754 Eh
Sum of electronic and thermal Energies -819.205002 Eh
Sum of electronic and thermal Enthalpies -819.204058 Eh
Sum of electronic and thermal Free Energies -819.264763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4787 2.6017 0.0202 3.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3242 -98.7906 -108.7645 11.1668 0.1329 -0.0441

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