GENERAL INFO

Title: 000201717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -442.387853968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6232 1.1521 -0.0034 6.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1810 -50.1499 -49.3451 8.1023 -0.0088 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -442.387914328 Eh
Zero-point correction 0.213179 Eh
Thermal correction to Energy 0.222419 Eh
Thermal correction to Enthalpy 0.223363 Eh
Thermal correction to Gibbs Free Energy 0.177236 Eh
Sum of electronic and zero-point Energies -442.174736 Eh
Sum of electronic and thermal Energies -442.165496 Eh
Sum of electronic and thermal Enthalpies -442.164551 Eh
Sum of electronic and thermal Free Energies -442.210678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1740 -1.5486 0.0001 6.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1272 -51.1767 -49.3452 8.3042 -0.0004 -0.0003

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