GENERAL INFO

Title: 000139031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71597
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: -745.526333153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3983 -2.0356 -0.1646 2.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9767 -93.0598 -104.6198 13.5392 2.7770 -1.4973

JOB |

Energies

Energy Value Units
SCF Done: -745.526330476 Eh
Zero-point correction 0.236166 Eh
Thermal correction to Energy 0.250969 Eh
Thermal correction to Enthalpy 0.251913 Eh
Thermal correction to Gibbs Free Energy 0.192844 Eh
Sum of electronic and zero-point Energies -745.290165 Eh
Sum of electronic and thermal Energies -745.275362 Eh
Sum of electronic and thermal Enthalpies -745.274418 Eh
Sum of electronic and thermal Free Energies -745.333487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4386 2.0231 -0.2101 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3408 -93.3855 -104.7142 13.3151 -2.9360 1.3482

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