GENERAL INFO

Title: 000020587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 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: -598.028352081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3523 -1.5021 -3.3703 3.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4862 -87.0552 -78.2011 5.9495 9.1882 3.0918

JOB |

Energies

Energy Value Units
SCF Done: -598.028322386 Eh
Zero-point correction 0.302756 Eh
Thermal correction to Energy 0.317822 Eh
Thermal correction to Enthalpy 0.318766 Eh
Thermal correction to Gibbs Free Energy 0.259569 Eh
Sum of electronic and zero-point Energies -597.725566 Eh
Sum of electronic and thermal Energies -597.710500 Eh
Sum of electronic and thermal Enthalpies -597.709556 Eh
Sum of electronic and thermal Free Energies -597.768753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2697 1.4726 3.4150 3.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7378 -87.8187 -78.2864 -5.5332 -9.3618 2.2690

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