GENERAL INFO

Title: 000023435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16065
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: -367.083586697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1529 1.3706 0.1685 1.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1026 -48.7494 -53.5009 -4.4277 4.3890 0.4648

JOB |

Energies

Energy Value Units
SCF Done: -367.083523384 Eh
Zero-point correction 0.204581 Eh
Thermal correction to Energy 0.215457 Eh
Thermal correction to Enthalpy 0.216401 Eh
Thermal correction to Gibbs Free Energy 0.169323 Eh
Sum of electronic and zero-point Energies -366.878943 Eh
Sum of electronic and thermal Energies -366.868066 Eh
Sum of electronic and thermal Enthalpies -366.867122 Eh
Sum of electronic and thermal Free Energies -366.914201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1090 1.4159 -0.0209 1.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0367 -49.0579 -54.2315 4.3905 4.6713 -0.6924

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