GENERAL INFO

Title: 000092233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -799.575133718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2936 11.8358 0.6128 12.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5084 -120.7285 -102.0479 -5.9536 -3.0306 1.1254

JOB |

Energies

Energy Value Units
SCF Done: -799.575106046 Eh
Zero-point correction 0.227190 Eh
Thermal correction to Energy 0.243944 Eh
Thermal correction to Enthalpy 0.244888 Eh
Thermal correction to Gibbs Free Energy 0.181902 Eh
Sum of electronic and zero-point Energies -799.347916 Eh
Sum of electronic and thermal Energies -799.331162 Eh
Sum of electronic and thermal Enthalpies -799.330218 Eh
Sum of electronic and thermal Free Energies -799.393204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4407 -11.4459 -0.7557 12.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5898 -121.9930 -102.7817 -1.3293 2.3167 -3.1447

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