GENERAL INFO

Title: 000081960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -724.398210611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5996 3.9181 1.7758 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6014 -96.7228 -101.3001 3.6950 2.0333 -10.6743

JOB |

Energies

Energy Value Units
SCF Done: -724.398223523 Eh
Zero-point correction 0.225644 Eh
Thermal correction to Energy 0.238877 Eh
Thermal correction to Enthalpy 0.239821 Eh
Thermal correction to Gibbs Free Energy 0.185901 Eh
Sum of electronic and zero-point Energies -724.172579 Eh
Sum of electronic and thermal Energies -724.159347 Eh
Sum of electronic and thermal Enthalpies -724.158403 Eh
Sum of electronic and thermal Free Energies -724.212323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6160 -3.8750 -1.8624 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6307 -96.3324 -101.6419 -3.7057 -2.1762 -10.4345

Report data Creative Commons License
This HTML file Creative Commons License