GENERAL INFO

Title: 000137708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -365.849264109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2979 0.5210 2.9022 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7930 -51.7712 -52.6210 -2.0676 -2.2691 -1.7945

JOB |

Energies

Energy Value Units
SCF Done: -365.849335969 Eh
Zero-point correction 0.180879 Eh
Thermal correction to Energy 0.191164 Eh
Thermal correction to Enthalpy 0.192108 Eh
Thermal correction to Gibbs Free Energy 0.146329 Eh
Sum of electronic and zero-point Energies -365.668457 Eh
Sum of electronic and thermal Energies -365.658172 Eh
Sum of electronic and thermal Enthalpies -365.657228 Eh
Sum of electronic and thermal Free Energies -365.703007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 2.9325 0.4075 2.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0136 -53.4316 -51.1030 -1.4230 0.7061 0.8696

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