GENERAL INFO

Title: 000112666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 1
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: -768.464200754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1995 0.4180 -5.1963 5.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1836 -109.2878 -114.0160 4.5102 6.1851 -4.4599

JOB |

Energies

Energy Value Units
SCF Done: -768.464217599 Eh
Zero-point correction 0.339550 Eh
Thermal correction to Energy 0.359228 Eh
Thermal correction to Enthalpy 0.360172 Eh
Thermal correction to Gibbs Free Energy 0.288628 Eh
Sum of electronic and zero-point Energies -768.124667 Eh
Sum of electronic and thermal Energies -768.104990 Eh
Sum of electronic and thermal Enthalpies -768.104046 Eh
Sum of electronic and thermal Free Energies -768.175589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1737 0.6278 -5.1759 5.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6258 -108.5716 -114.5488 4.8722 7.5989 -4.0073

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