GENERAL INFO

Title: 000041866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27138
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: -837.950784043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2932 -0.5401 0.0066 1.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0114 -104.1451 -117.9873 6.3408 0.1622 0.0448

JOB |

Energies

Energy Value Units
SCF Done: -837.950782535 Eh
Zero-point correction 0.251323 Eh
Thermal correction to Energy 0.267796 Eh
Thermal correction to Enthalpy 0.268740 Eh
Thermal correction to Gibbs Free Energy 0.205271 Eh
Sum of electronic and zero-point Energies -837.699459 Eh
Sum of electronic and thermal Energies -837.682987 Eh
Sum of electronic and thermal Enthalpies -837.682043 Eh
Sum of electronic and thermal Free Energies -837.745511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1642 0.7807 0.0018 1.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6268 -106.3760 -117.9865 4.6633 -0.0156 0.0622

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