GENERAL INFO

Title: 000179003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104210
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: -799.564387855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6468 3.7209 -0.4885 8.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0639 -96.5102 -107.1523 -20.3511 0.9296 1.9913

JOB |

Energies

Energy Value Units
SCF Done: -799.564413264 Eh
Zero-point correction 0.227722 Eh
Thermal correction to Energy 0.242828 Eh
Thermal correction to Enthalpy 0.243772 Eh
Thermal correction to Gibbs Free Energy 0.184183 Eh
Sum of electronic and zero-point Energies -799.336691 Eh
Sum of electronic and thermal Energies -799.321585 Eh
Sum of electronic and thermal Enthalpies -799.320641 Eh
Sum of electronic and thermal Free Energies -799.380231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5841 -3.7720 0.9022 8.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2655 -95.7652 -107.4302 19.0570 -2.6573 0.7944

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