GENERAL INFO

Title: 000225395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134663
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: -745.518099634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4688 -2.1972 -0.1100 2.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1892 -94.6774 -99.8777 12.0086 0.2783 1.9567

JOB |

Energies

Energy Value Units
SCF Done: -745.518123688 Eh
Zero-point correction 0.235744 Eh
Thermal correction to Energy 0.250425 Eh
Thermal correction to Enthalpy 0.251369 Eh
Thermal correction to Gibbs Free Energy 0.192960 Eh
Sum of electronic and zero-point Energies -745.282379 Eh
Sum of electronic and thermal Energies -745.267698 Eh
Sum of electronic and thermal Enthalpies -745.266754 Eh
Sum of electronic and thermal Free Energies -745.325164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4567 2.1504 0.5013 2.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1997 -93.6011 -100.8303 11.7538 2.7143 -0.6729

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