GENERAL INFO

Title: 000075763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -801.205847579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0095 -1.8768 1.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1465 -96.5749 -96.6715 -3.2061 -0.0028 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -801.205833456 Eh
Zero-point correction 0.273802 Eh
Thermal correction to Energy 0.294034 Eh
Thermal correction to Enthalpy 0.294978 Eh
Thermal correction to Gibbs Free Energy 0.223218 Eh
Sum of electronic and zero-point Energies -800.932031 Eh
Sum of electronic and thermal Energies -800.911799 Eh
Sum of electronic and thermal Enthalpies -800.910855 Eh
Sum of electronic and thermal Free Energies -800.982615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 1.8768 -0.0051 1.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8536 -95.9866 -96.8685 -0.0005 -1.1230 0.0097

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