GENERAL INFO

Title: 000104245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -837.956350239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0715 -0.1693 -0.0520 2.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9200 -103.6869 -117.7371 -6.6950 -0.0412 0.1139

JOB |

Energies

Energy Value Units
SCF Done: -837.956436432 Eh
Zero-point correction 0.250347 Eh
Thermal correction to Energy 0.266402 Eh
Thermal correction to Enthalpy 0.267346 Eh
Thermal correction to Gibbs Free Energy 0.205850 Eh
Sum of electronic and zero-point Energies -837.706089 Eh
Sum of electronic and thermal Energies -837.690035 Eh
Sum of electronic and thermal Enthalpies -837.689091 Eh
Sum of electronic and thermal Free Energies -837.750587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0582 0.2921 0.0541 2.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0838 -104.4686 -117.7358 6.3121 -0.1546 -0.1621

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