GENERAL INFO

Title: 000082513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 1
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: -723.271403001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9605 3.6796 -0.5386 7.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6727 -89.5709 -102.3848 3.0056 -0.8942 1.2024

JOB |

Energies

Energy Value Units
SCF Done: -723.271404080 Eh
Zero-point correction 0.203285 Eh
Thermal correction to Energy 0.217196 Eh
Thermal correction to Enthalpy 0.218140 Eh
Thermal correction to Gibbs Free Energy 0.160880 Eh
Sum of electronic and zero-point Energies -723.068119 Eh
Sum of electronic and thermal Energies -723.054208 Eh
Sum of electronic and thermal Enthalpies -723.053264 Eh
Sum of electronic and thermal Free Energies -723.110524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9767 3.6403 -0.5952 7.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5811 -89.5568 -102.4467 2.8561 -0.9318 0.9637

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