GENERAL INFO

Title: 000193922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -405.535780210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6593 0.9240 -1.1182 3.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7924 -49.0026 -48.3701 4.6221 -3.5551 1.4849

JOB |

Energies

Energy Value Units
SCF Done: -405.535806403 Eh
Zero-point correction 0.228551 Eh
Thermal correction to Energy 0.238471 Eh
Thermal correction to Enthalpy 0.239415 Eh
Thermal correction to Gibbs Free Energy 0.194724 Eh
Sum of electronic and zero-point Energies -405.307255 Eh
Sum of electronic and thermal Energies -405.297336 Eh
Sum of electronic and thermal Enthalpies -405.296391 Eh
Sum of electronic and thermal Free Energies -405.341082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5283 1.0243 1.0438 3.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9098 -49.1536 -48.2901 -4.5876 -3.5044 -1.4859

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