GENERAL INFO

Title: 000140917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -762.756837772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 -0.0208 4.4225 4.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2995 -102.7553 -91.1011 19.1521 0.0876 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -762.756835137 Eh
Zero-point correction 0.246415 Eh
Thermal correction to Energy 0.262017 Eh
Thermal correction to Enthalpy 0.262961 Eh
Thermal correction to Gibbs Free Energy 0.202247 Eh
Sum of electronic and zero-point Energies -762.510420 Eh
Sum of electronic and thermal Energies -762.494818 Eh
Sum of electronic and thermal Enthalpies -762.493874 Eh
Sum of electronic and thermal Free Energies -762.554588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 4.4219 0.0597 4.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1649 -90.6952 -99.8869 0.2547 -20.4242 0.0775

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