GENERAL INFO

Title: 000102969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83933
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: -915.456125940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 1.2375 3.4536 3.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4008 -112.9820 -115.2620 -5.2893 -3.5919 2.8844

JOB |

Energies

Energy Value Units
SCF Done: -915.456101722 Eh
Zero-point correction 0.299566 Eh
Thermal correction to Energy 0.319101 Eh
Thermal correction to Enthalpy 0.320045 Eh
Thermal correction to Gibbs Free Energy 0.248326 Eh
Sum of electronic and zero-point Energies -915.156536 Eh
Sum of electronic and thermal Energies -915.137001 Eh
Sum of electronic and thermal Enthalpies -915.136056 Eh
Sum of electronic and thermal Free Energies -915.207776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0771 1.2568 -3.4461 3.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4834 -110.4784 -115.4994 7.9428 -1.4921 -2.9827

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