GENERAL INFO

Title: 000028912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 3
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: -820.684104217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5279 4.1939 1.4136 4.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6212 -106.6148 -111.5722 -0.4228 -7.5518 -0.0673

JOB |

Energies

Energy Value Units
SCF Done: -820.684099519 Eh
Zero-point correction 0.241565 Eh
Thermal correction to Energy 0.256536 Eh
Thermal correction to Enthalpy 0.257481 Eh
Thermal correction to Gibbs Free Energy 0.198357 Eh
Sum of electronic and zero-point Energies -820.442535 Eh
Sum of electronic and thermal Energies -820.427563 Eh
Sum of electronic and thermal Enthalpies -820.426619 Eh
Sum of electronic and thermal Free Energies -820.485743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4526 -0.8182 4.3753 4.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6349 -110.7611 -109.7716 4.7625 2.9394 -2.2413

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