GENERAL INFO

Title: 000056240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 1
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: -762.545399303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5869 4.8137 -0.1858 6.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4214 -90.2294 -109.7920 -6.1431 0.4112 -0.4341

JOB |

Energies

Energy Value Units
SCF Done: -762.545393037 Eh
Zero-point correction 0.231990 Eh
Thermal correction to Energy 0.246564 Eh
Thermal correction to Enthalpy 0.247508 Eh
Thermal correction to Gibbs Free Energy 0.189039 Eh
Sum of electronic and zero-point Energies -762.313403 Eh
Sum of electronic and thermal Energies -762.298829 Eh
Sum of electronic and thermal Enthalpies -762.297885 Eh
Sum of electronic and thermal Free Energies -762.356354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5347 4.8664 0.0122 6.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6525 -90.8719 -109.7972 -6.3126 -0.0268 -0.0195

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