GENERAL INFO

Title: 000208300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 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: -521.756746945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3001 -4.0308 1.4515 4.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5182 -85.9468 -74.6802 6.0296 -3.2674 2.6832

JOB |

Energies

Energy Value Units
SCF Done: -521.756760560 Eh
Zero-point correction 0.275923 Eh
Thermal correction to Energy 0.289269 Eh
Thermal correction to Enthalpy 0.290213 Eh
Thermal correction to Gibbs Free Energy 0.237062 Eh
Sum of electronic and zero-point Energies -521.480837 Eh
Sum of electronic and thermal Energies -521.467492 Eh
Sum of electronic and thermal Enthalpies -521.466548 Eh
Sum of electronic and thermal Free Energies -521.519699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1597 -4.1358 -1.3701 4.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2535 -86.6945 -74.4825 -5.7962 -3.0063 -2.4390

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