GENERAL INFO

Title: 000276234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO3
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: -818.309140994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9223 2.3265 1.3287 6.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0252 -89.3335 -109.6162 8.0431 5.0131 -4.2445

JOB |

Energies

Energy Value Units
SCF Done: -818.309144300 Eh
Zero-point correction 0.195928 Eh
Thermal correction to Energy 0.210369 Eh
Thermal correction to Enthalpy 0.211313 Eh
Thermal correction to Gibbs Free Energy 0.154496 Eh
Sum of electronic and zero-point Energies -818.113217 Eh
Sum of electronic and thermal Energies -818.098776 Eh
Sum of electronic and thermal Enthalpies -818.097832 Eh
Sum of electronic and thermal Free Energies -818.154648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9322 2.3114 1.3108 6.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4374 -88.9653 -109.7378 7.3322 6.4052 -2.5663

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