GENERAL INFO

Title: 000149913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80875
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: -837.881091776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7167 -0.7412 -2.9291 3.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6500 -113.3265 -105.4055 15.0286 0.9434 1.3998

JOB |

Energies

Energy Value Units
SCF Done: -837.881044030 Eh
Zero-point correction 0.251606 Eh
Thermal correction to Energy 0.267168 Eh
Thermal correction to Enthalpy 0.268112 Eh
Thermal correction to Gibbs Free Energy 0.209133 Eh
Sum of electronic and zero-point Energies -837.629438 Eh
Sum of electronic and thermal Energies -837.613876 Eh
Sum of electronic and thermal Enthalpies -837.612932 Eh
Sum of electronic and thermal Free Energies -837.671911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6921 1.1502 2.8095 3.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6034 -112.6487 -107.0359 -15.0637 1.3487 2.1236

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