GENERAL INFO

Title: 000102257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -366.263592397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9512 0.0002 -0.8279 5.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5347 -37.2143 -41.9110 0.0003 -1.9505 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -366.263614451 Eh
Zero-point correction 0.200642 Eh
Thermal correction to Energy 0.209047 Eh
Thermal correction to Enthalpy 0.209992 Eh
Thermal correction to Gibbs Free Energy 0.168590 Eh
Sum of electronic and zero-point Energies -366.062973 Eh
Sum of electronic and thermal Energies -366.054567 Eh
Sum of electronic and thermal Enthalpies -366.053623 Eh
Sum of electronic and thermal Free Energies -366.095024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6943 0.0000 0.8305 4.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9328 -37.2142 -42.0272 0.0000 -2.0841 0.0000

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