GENERAL INFO

Title: 000017172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -763.683833984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7773 2.7403 0.0315 7.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8521 -97.8424 -111.9481 -16.7937 -1.2220 0.4438

JOB |

Energies

Energy Value Units
SCF Done: -763.683827738 Eh
Zero-point correction 0.252535 Eh
Thermal correction to Energy 0.268298 Eh
Thermal correction to Enthalpy 0.269242 Eh
Thermal correction to Gibbs Free Energy 0.209814 Eh
Sum of electronic and zero-point Energies -763.431293 Eh
Sum of electronic and thermal Energies -763.415530 Eh
Sum of electronic and thermal Enthalpies -763.414586 Eh
Sum of electronic and thermal Free Energies -763.474014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7429 2.8239 0.0106 7.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9382 -98.1782 -111.9703 16.5483 -0.0933 0.0057

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