GENERAL INFO

Title: 000189661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -745.486687345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5734 -1.7380 -0.0911 1.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0989 -95.4820 -98.6150 -10.6762 -4.8529 7.0489

JOB |

Energies

Energy Value Units
SCF Done: -745.486715354 Eh
Zero-point correction 0.234087 Eh
Thermal correction to Energy 0.249357 Eh
Thermal correction to Enthalpy 0.250301 Eh
Thermal correction to Gibbs Free Energy 0.189157 Eh
Sum of electronic and zero-point Energies -745.252629 Eh
Sum of electronic and thermal Energies -745.237358 Eh
Sum of electronic and thermal Enthalpies -745.236414 Eh
Sum of electronic and thermal Free Energies -745.297558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6006 -1.3737 1.0538 1.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0901 -89.9218 -104.4090 -11.0033 2.7177 -0.2580

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