GENERAL INFO

Title: 000097925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -692.563184157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1614 -0.6561 0.3146 0.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7758 -90.8669 -96.4834 7.3375 14.3888 -4.3377

JOB |

Energies

Energy Value Units
SCF Done: -692.563156183 Eh
Zero-point correction 0.343998 Eh
Thermal correction to Energy 0.362121 Eh
Thermal correction to Enthalpy 0.363065 Eh
Thermal correction to Gibbs Free Energy 0.297412 Eh
Sum of electronic and zero-point Energies -692.219158 Eh
Sum of electronic and thermal Energies -692.201035 Eh
Sum of electronic and thermal Enthalpies -692.200091 Eh
Sum of electronic and thermal Free Energies -692.265744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1584 -0.5523 -0.4748 0.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8447 -94.0403 -94.3780 -10.7832 11.7470 5.5652

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