GENERAL INFO

Title: 000037616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25388
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: -798.410830970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3969 -2.9998 -0.0061 6.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6229 -101.1409 -97.6479 3.0307 0.0089 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -798.410841603 Eh
Zero-point correction 0.206404 Eh
Thermal correction to Energy 0.220706 Eh
Thermal correction to Enthalpy 0.221650 Eh
Thermal correction to Gibbs Free Energy 0.163098 Eh
Sum of electronic and zero-point Energies -798.204438 Eh
Sum of electronic and thermal Energies -798.190136 Eh
Sum of electronic and thermal Enthalpies -798.189191 Eh
Sum of electronic and thermal Free Energies -798.247743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3370 -3.1054 0.0025 6.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2839 -101.2752 -97.6483 3.8032 -0.0016 0.0126

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