GENERAL INFO

Title: 000179111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -802.415433984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5220 0.3835 -4.2909 10.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9182 -88.5641 -105.8527 17.7852 5.9501 -6.7843

JOB |

Energies

Energy Value Units
SCF Done: -802.415456952 Eh
Zero-point correction 0.302840 Eh
Thermal correction to Energy 0.320933 Eh
Thermal correction to Enthalpy 0.321877 Eh
Thermal correction to Gibbs Free Energy 0.257277 Eh
Sum of electronic and zero-point Energies -802.112617 Eh
Sum of electronic and thermal Energies -802.094524 Eh
Sum of electronic and thermal Enthalpies -802.093580 Eh
Sum of electronic and thermal Free Energies -802.158180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8021 1.8761 3.0998 10.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9099 -99.7428 -92.4272 -16.8303 5.4115 -8.8039

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