GENERAL INFO

Title: 000116096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89876
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: -652.164700884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5580 -2.3163 0.3495 2.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3707 -89.3672 -86.2896 -7.9104 -1.5996 -1.1810

JOB |

Energies

Energy Value Units
SCF Done: -652.164687505 Eh
Zero-point correction 0.296063 Eh
Thermal correction to Energy 0.311940 Eh
Thermal correction to Enthalpy 0.312885 Eh
Thermal correction to Gibbs Free Energy 0.251707 Eh
Sum of electronic and zero-point Energies -651.868625 Eh
Sum of electronic and thermal Energies -651.852747 Eh
Sum of electronic and thermal Enthalpies -651.851803 Eh
Sum of electronic and thermal Free Energies -651.912980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5348 -2.3375 -0.3075 2.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2640 -89.6374 -86.3351 7.8607 -1.7097 1.2524

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