GENERAL INFO

Title: 000219141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.511509903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8608 6.1358 -0.0004 6.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1093 -100.1391 -102.5209 2.6027 -0.0003 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -746.511506132 Eh
Zero-point correction 0.243867 Eh
Thermal correction to Energy 0.257781 Eh
Thermal correction to Enthalpy 0.258726 Eh
Thermal correction to Gibbs Free Energy 0.202641 Eh
Sum of electronic and zero-point Energies -746.267639 Eh
Sum of electronic and thermal Energies -746.253725 Eh
Sum of electronic and thermal Enthalpies -746.252781 Eh
Sum of electronic and thermal Free Energies -746.308866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9002 6.1237 -0.0023 6.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0135 -100.6962 -102.5208 -2.5327 0.0001 0.0096

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