GENERAL INFO

Title: 000150329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 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: -894.355453131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9384 -2.2401 -0.0007 8.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6502 -95.9288 -118.2983 1.2173 -0.0037 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -894.355448418 Eh
Zero-point correction 0.208754 Eh
Thermal correction to Energy 0.222121 Eh
Thermal correction to Enthalpy 0.223065 Eh
Thermal correction to Gibbs Free Energy 0.169267 Eh
Sum of electronic and zero-point Energies -894.146694 Eh
Sum of electronic and thermal Energies -894.133327 Eh
Sum of electronic and thermal Enthalpies -894.132383 Eh
Sum of electronic and thermal Free Energies -894.186181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9591 2.1655 0.0007 8.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6907 -96.0175 -118.2983 -1.0340 0.0039 -0.0049

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