GENERAL INFO

Title: 000161372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -744.724806348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8362 2.2015 0.0005 3.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0577 -64.5347 -101.5175 14.2372 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -744.724805991 Eh
Zero-point correction 0.227204 Eh
Thermal correction to Energy 0.240792 Eh
Thermal correction to Enthalpy 0.241736 Eh
Thermal correction to Gibbs Free Energy 0.187795 Eh
Sum of electronic and zero-point Energies -744.497602 Eh
Sum of electronic and thermal Energies -744.484014 Eh
Sum of electronic and thermal Enthalpies -744.483070 Eh
Sum of electronic and thermal Free Energies -744.537011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2840 -2.3128 0.0002 4.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4572 -64.4600 -101.5175 13.9289 0.0000 -0.0002

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