GENERAL INFO

Title: 000048943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29996
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: -745.522536595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1727 -2.2942 3.2345 4.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5026 -96.9230 -95.4839 -8.2713 3.8060 2.8292

JOB |

Energies

Energy Value Units
SCF Done: -745.522521526 Eh
Zero-point correction 0.235222 Eh
Thermal correction to Energy 0.250116 Eh
Thermal correction to Enthalpy 0.251060 Eh
Thermal correction to Gibbs Free Energy 0.189994 Eh
Sum of electronic and zero-point Energies -745.287300 Eh
Sum of electronic and thermal Energies -745.272406 Eh
Sum of electronic and thermal Enthalpies -745.271461 Eh
Sum of electronic and thermal Free Energies -745.332528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1635 2.0317 3.4112 4.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4451 -96.7601 -95.8499 -8.1006 -4.3206 -3.1832

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