GENERAL INFO

Title: 000047027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -445.974509913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8919 -0.1256 -0.5714 4.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3436 -52.5674 -56.4600 -2.7534 -2.5139 -0.3073

JOB |

Energies

Energy Value Units
SCF Done: -445.974509164 Eh
Zero-point correction 0.275819 Eh
Thermal correction to Energy 0.289210 Eh
Thermal correction to Enthalpy 0.290154 Eh
Thermal correction to Gibbs Free Energy 0.236978 Eh
Sum of electronic and zero-point Energies -445.698690 Eh
Sum of electronic and thermal Energies -445.685299 Eh
Sum of electronic and thermal Enthalpies -445.684355 Eh
Sum of electronic and thermal Free Energies -445.737531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9152 0.1670 0.8508 4.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9013 -52.5291 -56.8099 2.4106 1.1736 -0.0726

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