GENERAL INFO

Title: 000008557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -798.469527192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4290 -112.0967 -109.2025 3.5319 -0.0133 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -798.469523404 Eh
Zero-point correction 0.209972 Eh
Thermal correction to Energy 0.224243 Eh
Thermal correction to Enthalpy 0.225187 Eh
Thermal correction to Gibbs Free Energy 0.169555 Eh
Sum of electronic and zero-point Energies -798.259551 Eh
Sum of electronic and thermal Energies -798.245281 Eh
Sum of electronic and thermal Enthalpies -798.244336 Eh
Sum of electronic and thermal Free Energies -798.299968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3239 -112.2017 -109.2030 -2.0929 -0.0133 0.0006

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