GENERAL INFO

Title: 000263198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O4
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: -916.647692170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4238 -1.8798 -0.4017 1.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4357 -109.2221 -133.3405 0.6290 -2.9557 11.0174

JOB |

Energies

Energy Value Units
SCF Done: -916.647609946 Eh
Zero-point correction 0.319697 Eh
Thermal correction to Energy 0.340291 Eh
Thermal correction to Enthalpy 0.341235 Eh
Thermal correction to Gibbs Free Energy 0.268354 Eh
Sum of electronic and zero-point Energies -916.327913 Eh
Sum of electronic and thermal Energies -916.307319 Eh
Sum of electronic and thermal Enthalpies -916.306374 Eh
Sum of electronic and thermal Free Energies -916.379256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4703 0.0324 1.9111 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5815 -136.7967 -106.7735 -3.4857 0.1364 -4.6120

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