GENERAL INFO

Title: 000107997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -837.620561975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2588 -0.7068 0.0940 1.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6659 -106.7696 -114.8567 -2.6150 -1.9550 -13.3018

JOB |

Energies

Energy Value Units
SCF Done: -837.620557158 Eh
Zero-point correction 0.233166 Eh
Thermal correction to Energy 0.249026 Eh
Thermal correction to Enthalpy 0.249970 Eh
Thermal correction to Gibbs Free Energy 0.189383 Eh
Sum of electronic and zero-point Energies -837.387391 Eh
Sum of electronic and thermal Energies -837.371532 Eh
Sum of electronic and thermal Enthalpies -837.370587 Eh
Sum of electronic and thermal Free Energies -837.431174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2523 -0.7161 0.1103 1.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3066 -107.4377 -114.2700 -2.4701 -1.7821 -13.4679

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