GENERAL INFO

Title: 000116099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 2
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: -652.165592863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7069 -2.1892 0.2090 2.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6912 -87.8153 -86.5140 -9.1718 -1.4728 -1.0656

JOB |

Energies

Energy Value Units
SCF Done: -652.165574431 Eh
Zero-point correction 0.296397 Eh
Thermal correction to Energy 0.312282 Eh
Thermal correction to Enthalpy 0.313226 Eh
Thermal correction to Gibbs Free Energy 0.251929 Eh
Sum of electronic and zero-point Energies -651.869177 Eh
Sum of electronic and thermal Energies -651.853293 Eh
Sum of electronic and thermal Enthalpies -651.852348 Eh
Sum of electronic and thermal Free Energies -651.913646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7050 -2.1940 -0.1699 2.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7441 -88.0611 -86.5623 9.2945 -1.5455 1.1233

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