GENERAL INFO

Title: 000159022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -732.506463036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3888 -3.6473 1.3630 6.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
68.5227 -70.4249 -88.6615 13.2555 -5.8395 2.7855

JOB |

Energies

Energy Value Units
SCF Done: -732.506435144 Eh
Zero-point correction 0.399812 Eh
Thermal correction to Energy 0.420362 Eh
Thermal correction to Enthalpy 0.421306 Eh
Thermal correction to Gibbs Free Energy 0.349306 Eh
Sum of electronic and zero-point Energies -732.106624 Eh
Sum of electronic and thermal Energies -732.086073 Eh
Sum of electronic and thermal Enthalpies -732.085129 Eh
Sum of electronic and thermal Free Energies -732.157130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5801 -3.2094 -1.5920 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
68.6394 -71.4661 -88.8184 -9.2240 -4.3287 -2.8299

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