GENERAL INFO

Title: 000124195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90950
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: -802.479961677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0962 1.2477 -1.8271 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5873 -100.3736 -102.9544 0.6959 -8.7401 -0.7727

JOB |

Energies

Energy Value Units
SCF Done: -802.479926110 Eh
Zero-point correction 0.301803 Eh
Thermal correction to Energy 0.320602 Eh
Thermal correction to Enthalpy 0.321547 Eh
Thermal correction to Gibbs Free Energy 0.252208 Eh
Sum of electronic and zero-point Energies -802.178123 Eh
Sum of electronic and thermal Energies -802.159324 Eh
Sum of electronic and thermal Enthalpies -802.158379 Eh
Sum of electronic and thermal Free Energies -802.227718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1501 -1.9124 1.0045 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8938 -99.7263 -102.5797 -4.8749 7.3945 0.0678

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