GENERAL INFO

Title: 000118095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90348
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: -367.087453554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4158 -0.4056 -1.3949 2.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8782 -51.0925 -50.4567 -0.7796 -4.1011 -3.7183

JOB |

Energies

Energy Value Units
SCF Done: -367.087499550 Eh
Zero-point correction 0.205348 Eh
Thermal correction to Energy 0.216163 Eh
Thermal correction to Enthalpy 0.217107 Eh
Thermal correction to Gibbs Free Energy 0.169260 Eh
Sum of electronic and zero-point Energies -366.882151 Eh
Sum of electronic and thermal Energies -366.871337 Eh
Sum of electronic and thermal Enthalpies -366.870393 Eh
Sum of electronic and thermal Free Energies -366.918240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4969 0.8434 1.0005 2.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3702 -53.3471 -47.7838 2.3108 2.9135 -2.5944

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