GENERAL INFO

Title: 000238716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O2
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: -762.773228119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 1.2286 0.0001 1.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5544 -98.1017 -102.5559 -5.1128 0.0129 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -762.773223866 Eh
Zero-point correction 0.247711 Eh
Thermal correction to Energy 0.263467 Eh
Thermal correction to Enthalpy 0.264412 Eh
Thermal correction to Gibbs Free Energy 0.202502 Eh
Sum of electronic and zero-point Energies -762.525513 Eh
Sum of electronic and thermal Energies -762.509756 Eh
Sum of electronic and thermal Enthalpies -762.508812 Eh
Sum of electronic and thermal Free Energies -762.570721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 -1.2285 0.0007 1.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7252 -97.9057 -102.5559 -5.6582 -0.0042 -0.0015

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