GENERAL INFO

Title: 000019356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 2
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: -760.316611346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0121 1.1248 0.2773 1.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6172 -99.6005 -88.9875 -2.8902 0.9281 -9.6207

JOB |

Energies

Energy Value Units
SCF Done: -760.316587595 Eh
Zero-point correction 0.199866 Eh
Thermal correction to Energy 0.213938 Eh
Thermal correction to Enthalpy 0.214882 Eh
Thermal correction to Gibbs Free Energy 0.157001 Eh
Sum of electronic and zero-point Energies -760.116721 Eh
Sum of electronic and thermal Energies -760.102650 Eh
Sum of electronic and thermal Enthalpies -760.101706 Eh
Sum of electronic and thermal Free Energies -760.159587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0358 -0.5344 -1.0276 1.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5251 -83.9960 -104.6830 2.3584 0.0168 -4.0717

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