GENERAL INFO

Title: 000007497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -367.085495532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5228 -0.6818 -0.8267 1.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1988 -50.2279 -52.1184 -2.7744 -6.8774 0.4825

JOB |

Energies

Energy Value Units
SCF Done: -367.085491469 Eh
Zero-point correction 0.205556 Eh
Thermal correction to Energy 0.216501 Eh
Thermal correction to Enthalpy 0.217445 Eh
Thermal correction to Gibbs Free Energy 0.168793 Eh
Sum of electronic and zero-point Energies -366.879935 Eh
Sum of electronic and thermal Energies -366.868990 Eh
Sum of electronic and thermal Enthalpies -366.868046 Eh
Sum of electronic and thermal Free Energies -366.916698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5311 -0.6410 -0.8535 1.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1636 -50.1333 -52.2031 -2.5857 -6.8838 0.7190

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