GENERAL INFO

Title: 000094791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61553
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: -652.178785909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0000 -0.0069 0.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4533 -93.8154 -85.6029 26.3139 0.6708 -0.5560

JOB |

Energies

Energy Value Units
SCF Done: -652.178792320 Eh
Zero-point correction 0.292704 Eh
Thermal correction to Energy 0.310901 Eh
Thermal correction to Enthalpy 0.311845 Eh
Thermal correction to Gibbs Free Energy 0.243054 Eh
Sum of electronic and zero-point Energies -651.886088 Eh
Sum of electronic and thermal Energies -651.867891 Eh
Sum of electronic and thermal Enthalpies -651.866947 Eh
Sum of electronic and thermal Free Energies -651.935739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0002 0.0069 0.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3522 -94.9430 -85.5765 -25.5708 0.0492 0.0281

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