GENERAL INFO

Title: 000080643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50487
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: -367.094624563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4435 0.5733 0.7000 1.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3204 -52.7196 -50.3011 3.5870 -3.4767 1.7005

JOB |

Energies

Energy Value Units
SCF Done: -367.094615777 Eh
Zero-point correction 0.206274 Eh
Thermal correction to Energy 0.217560 Eh
Thermal correction to Enthalpy 0.218504 Eh
Thermal correction to Gibbs Free Energy 0.168588 Eh
Sum of electronic and zero-point Energies -366.888342 Eh
Sum of electronic and thermal Energies -366.877056 Eh
Sum of electronic and thermal Enthalpies -366.876112 Eh
Sum of electronic and thermal Free Energies -366.926028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4529 0.5916 0.6784 1.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2321 -52.6265 -50.5315 3.4781 -3.4669 1.7823

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