GENERAL INFO

Title: 000076194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47443
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: -367.099883909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1329 -0.2650 0.4271 1.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5295 -50.6816 -49.8967 -5.6918 3.8879 0.7889

JOB |

Energies

Energy Value Units
SCF Done: -367.099896485 Eh
Zero-point correction 0.205844 Eh
Thermal correction to Energy 0.217003 Eh
Thermal correction to Enthalpy 0.217947 Eh
Thermal correction to Gibbs Free Energy 0.168778 Eh
Sum of electronic and zero-point Energies -366.894052 Eh
Sum of electronic and thermal Energies -366.882893 Eh
Sum of electronic and thermal Enthalpies -366.881949 Eh
Sum of electronic and thermal Free Energies -366.931118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1405 0.2301 0.4270 1.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0579 -51.3297 -49.7243 -6.0925 -3.5475 -0.8568

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