GENERAL INFO

Title: 000203205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -915.440711881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8513 -2.5530 0.8529 6.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9928 -111.7388 -118.0089 -18.8251 13.7677 3.0255

JOB |

Energies

Energy Value Units
SCF Done: -915.440644335 Eh
Zero-point correction 0.296814 Eh
Thermal correction to Energy 0.316903 Eh
Thermal correction to Enthalpy 0.317847 Eh
Thermal correction to Gibbs Free Energy 0.246200 Eh
Sum of electronic and zero-point Energies -915.143831 Eh
Sum of electronic and thermal Energies -915.123741 Eh
Sum of electronic and thermal Enthalpies -915.122797 Eh
Sum of electronic and thermal Free Energies -915.194444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9395 2.4347 -0.5221 6.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8536 -116.9892 -112.0895 -24.0378 1.4583 -0.9532

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