GENERAL INFO

Title: 000259004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O4
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: -915.436036206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4103 -1.3677 1.2035 2.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2856 -111.3117 -109.9069 -0.8728 -7.6296 -0.4102

JOB |

Energies

Energy Value Units
SCF Done: -915.435994741 Eh
Zero-point correction 0.298578 Eh
Thermal correction to Energy 0.318591 Eh
Thermal correction to Enthalpy 0.319535 Eh
Thermal correction to Gibbs Free Energy 0.245794 Eh
Sum of electronic and zero-point Energies -915.137416 Eh
Sum of electronic and thermal Energies -915.117404 Eh
Sum of electronic and thermal Enthalpies -915.116460 Eh
Sum of electronic and thermal Free Energies -915.190201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0573 1.5406 1.3479 2.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4513 -111.4142 -108.4781 -0.3626 7.6494 1.4608

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