GENERAL INFO

Title: 000164632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100481
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: -802.452739276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0028 -2.9429 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5708 -104.2834 -86.0030 11.7005 0.0239 -0.0309

JOB |

Energies

Energy Value Units
SCF Done: -802.452715348 Eh
Zero-point correction 0.300868 Eh
Thermal correction to Energy 0.320782 Eh
Thermal correction to Enthalpy 0.321727 Eh
Thermal correction to Gibbs Free Energy 0.249266 Eh
Sum of electronic and zero-point Energies -802.151847 Eh
Sum of electronic and thermal Energies -802.131933 Eh
Sum of electronic and thermal Enthalpies -802.130989 Eh
Sum of electronic and thermal Free Energies -802.203449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.9428 -0.0020 2.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6311 -85.5940 -102.2264 -0.0015 -11.4023 -0.0001

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