GENERAL INFO

Title: 000006151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3845
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: -802.506125981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9226 1.9783 -1.0480 3.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0183 -92.3591 -93.3701 9.5091 2.3993 -12.6951

JOB |

Energies

Energy Value Units
SCF Done: -802.506100468 Eh
Zero-point correction 0.303485 Eh
Thermal correction to Energy 0.322523 Eh
Thermal correction to Enthalpy 0.323467 Eh
Thermal correction to Gibbs Free Energy 0.256084 Eh
Sum of electronic and zero-point Energies -802.202615 Eh
Sum of electronic and thermal Energies -802.183578 Eh
Sum of electronic and thermal Enthalpies -802.182634 Eh
Sum of electronic and thermal Free Energies -802.250016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9354 3.3828 -1.1112 3.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9234 -104.4367 -93.8408 5.9168 -5.9394 -11.0822

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