GENERAL INFO

Title: 000021402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14364
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: -799.629702536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8156 -0.0002 0.7209 1.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4923 -80.8912 -113.3814 -0.0004 -1.4295 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -799.629701249 Eh
Zero-point correction 0.229624 Eh
Thermal correction to Energy 0.245397 Eh
Thermal correction to Enthalpy 0.246341 Eh
Thermal correction to Gibbs Free Energy 0.187522 Eh
Sum of electronic and zero-point Energies -799.400077 Eh
Sum of electronic and thermal Energies -799.384305 Eh
Sum of electronic and thermal Enthalpies -799.383361 Eh
Sum of electronic and thermal Free Energies -799.442179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8200 0.0000 0.7098 1.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3172 -80.8912 -113.4543 -0.0002 -1.2181 0.0008

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