GENERAL INFO

Title: 000200303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 4
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: -914.119007243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7722 -0.2511 0.2714 2.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6049 -115.2720 -110.0329 -3.7963 5.7739 2.3945

JOB |

Energies

Energy Value Units
SCF Done: -914.119056052 Eh
Zero-point correction 0.276806 Eh
Thermal correction to Energy 0.294272 Eh
Thermal correction to Enthalpy 0.295217 Eh
Thermal correction to Gibbs Free Energy 0.228718 Eh
Sum of electronic and zero-point Energies -913.842250 Eh
Sum of electronic and thermal Energies -913.824784 Eh
Sum of electronic and thermal Enthalpies -913.823839 Eh
Sum of electronic and thermal Free Energies -913.890338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7710 -0.2516 -0.2833 2.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4761 -115.6397 -109.6247 4.4061 4.8506 -2.0068

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