GENERAL INFO

Title: 000219450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2
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: -745.503319375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1738 -0.5004 -1.9347 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5986 -98.0283 -99.8195 11.1300 -11.5582 4.8066

JOB |

Energies

Energy Value Units
SCF Done: -745.503307477 Eh
Zero-point correction 0.235330 Eh
Thermal correction to Energy 0.250047 Eh
Thermal correction to Enthalpy 0.250992 Eh
Thermal correction to Gibbs Free Energy 0.191406 Eh
Sum of electronic and zero-point Energies -745.267978 Eh
Sum of electronic and thermal Energies -745.253260 Eh
Sum of electronic and thermal Enthalpies -745.252316 Eh
Sum of electronic and thermal Free Energies -745.311901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1233 2.0228 0.4683 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9687 -101.3359 -98.4663 -11.4248 9.5746 5.7729

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