GENERAL INFO

Title: 000144342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77289
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: -760.266243834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0747 0.2977 -0.8946 8.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0048 -96.6058 -93.2622 -2.8714 2.7283 -4.9649

JOB |

Energies

Energy Value Units
SCF Done: -760.266225651 Eh
Zero-point correction 0.200295 Eh
Thermal correction to Energy 0.214168 Eh
Thermal correction to Enthalpy 0.215112 Eh
Thermal correction to Gibbs Free Energy 0.157531 Eh
Sum of electronic and zero-point Energies -760.065931 Eh
Sum of electronic and thermal Energies -760.052058 Eh
Sum of electronic and thermal Enthalpies -760.051114 Eh
Sum of electronic and thermal Free Energies -760.108695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0888 -0.7071 -0.4009 8.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4126 -90.3334 -99.6542 -4.4733 -0.3388 2.2504

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