GENERAL INFO

Title: 000208000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -848.393419047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9188 -0.1275 1.6177 1.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1120 -116.9218 -121.7002 3.5023 -6.0204 4.0765

JOB |

Energies

Energy Value Units
SCF Done: -848.393400844 Eh
Zero-point correction 0.434418 Eh
Thermal correction to Energy 0.456889 Eh
Thermal correction to Enthalpy 0.457833 Eh
Thermal correction to Gibbs Free Energy 0.381550 Eh
Sum of electronic and zero-point Energies -847.958982 Eh
Sum of electronic and thermal Energies -847.936512 Eh
Sum of electronic and thermal Enthalpies -847.935567 Eh
Sum of electronic and thermal Free Energies -848.011851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 0.1728 -1.6337 1.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8360 -117.1869 -121.7662 -3.5668 5.7692 4.3731

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