GENERAL INFO

Title: 000026161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 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: -746.474848604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7414 -2.2161 0.5347 2.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0472 -106.9411 -107.2194 -7.7442 -14.5375 -0.7061

JOB |

Energies

Energy Value Units
SCF Done: -746.474880886 Eh
Zero-point correction 0.244391 Eh
Thermal correction to Energy 0.258493 Eh
Thermal correction to Enthalpy 0.259437 Eh
Thermal correction to Gibbs Free Energy 0.202323 Eh
Sum of electronic and zero-point Energies -746.230490 Eh
Sum of electronic and thermal Energies -746.216388 Eh
Sum of electronic and thermal Enthalpies -746.215444 Eh
Sum of electronic and thermal Free Energies -746.272558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6994 -1.6594 1.5826 2.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3670 -107.9223 -107.3903 -13.7504 -8.2409 -0.7237

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