GENERAL INFO

Title: 000036042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -724.478993073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1078 3.4546 -0.5524 4.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0918 -93.5676 -100.5686 9.1825 0.0462 -4.8245

JOB |

Energies

Energy Value Units
SCF Done: -724.478970529 Eh
Zero-point correction 0.227719 Eh
Thermal correction to Energy 0.241028 Eh
Thermal correction to Enthalpy 0.241972 Eh
Thermal correction to Gibbs Free Energy 0.188036 Eh
Sum of electronic and zero-point Energies -724.251251 Eh
Sum of electronic and thermal Energies -724.237943 Eh
Sum of electronic and thermal Enthalpies -724.236999 Eh
Sum of electronic and thermal Free Energies -724.290934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9787 -3.5602 0.3029 4.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5228 -93.2402 -101.1360 -8.8923 -0.4257 -4.6983

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