GENERAL INFO

Title: 000027391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -916.545046327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7887 -3.9619 -0.9464 4.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6008 -120.4597 -107.7112 -10.1751 -9.3124 -2.2671

JOB |

Energies

Energy Value Units
SCF Done: -916.545056966 Eh
Zero-point correction 0.316453 Eh
Thermal correction to Energy 0.338485 Eh
Thermal correction to Enthalpy 0.339429 Eh
Thermal correction to Gibbs Free Energy 0.263967 Eh
Sum of electronic and zero-point Energies -916.228604 Eh
Sum of electronic and thermal Energies -916.206572 Eh
Sum of electronic and thermal Enthalpies -916.205628 Eh
Sum of electronic and thermal Free Energies -916.281090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8225 3.9221 -1.0432 4.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1837 -120.2546 -108.0696 -10.2089 8.7891 2.2939

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