GENERAL INFO

Title: 000015276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12569
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: -760.330074932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7693 -0.1126 1.2435 3.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7036 -102.2564 -89.5019 1.4222 -9.8550 -1.7417

JOB |

Energies

Energy Value Units
SCF Done: -760.330051356 Eh
Zero-point correction 0.200319 Eh
Thermal correction to Energy 0.214371 Eh
Thermal correction to Enthalpy 0.215315 Eh
Thermal correction to Gibbs Free Energy 0.157250 Eh
Sum of electronic and zero-point Energies -760.129733 Eh
Sum of electronic and thermal Energies -760.115680 Eh
Sum of electronic and thermal Enthalpies -760.114736 Eh
Sum of electronic and thermal Free Energies -760.172802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7798 -1.2243 0.0098 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3181 -89.0363 -102.4898 -9.8232 0.0402 0.0305

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