GENERAL INFO

Title: 000075995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -875.730861194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0956 3.5164 -0.1084 3.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7183 -117.0143 -107.3787 -3.2322 -1.2960 0.8179

JOB |

Energies

Energy Value Units
SCF Done: -875.730912957 Eh
Zero-point correction 0.238661 Eh
Thermal correction to Energy 0.256764 Eh
Thermal correction to Enthalpy 0.257708 Eh
Thermal correction to Gibbs Free Energy 0.189121 Eh
Sum of electronic and zero-point Energies -875.492252 Eh
Sum of electronic and thermal Energies -875.474149 Eh
Sum of electronic and thermal Enthalpies -875.473204 Eh
Sum of electronic and thermal Free Energies -875.541792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 -3.4338 0.7699 3.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4144 -117.1540 -108.2197 -1.2899 5.4262 2.0823

Report data Creative Commons License
This HTML file Creative Commons License