GENERAL INFO

Title: 000133176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -520.878276036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9105 -2.4656 0.1391 12.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0251 -66.5905 -65.2653 -10.4840 1.4619 0.8159

JOB |

Energies

Energy Value Units
SCF Done: -520.878256635 Eh
Zero-point correction 0.264684 Eh
Thermal correction to Energy 0.278403 Eh
Thermal correction to Enthalpy 0.279347 Eh
Thermal correction to Gibbs Free Energy 0.224125 Eh
Sum of electronic and zero-point Energies -520.613573 Eh
Sum of electronic and thermal Energies -520.599854 Eh
Sum of electronic and thermal Enthalpies -520.598909 Eh
Sum of electronic and thermal Free Energies -520.654131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4659 -2.7303 0.1189 11.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7074 -66.8065 -65.2468 -10.0447 1.6394 0.7225

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