GENERAL INFO

Title: 000010984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.098750581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1740 -2.6014 -0.3193 2.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8158 -58.8726 -56.5613 8.6840 0.8512 -0.4502

JOB |

Energies

Energy Value Units
SCF Done: -441.098782456 Eh
Zero-point correction 0.188867 Eh
Thermal correction to Energy 0.200099 Eh
Thermal correction to Enthalpy 0.201043 Eh
Thermal correction to Gibbs Free Energy 0.150975 Eh
Sum of electronic and zero-point Energies -440.909915 Eh
Sum of electronic and thermal Energies -440.898683 Eh
Sum of electronic and thermal Enthalpies -440.897739 Eh
Sum of electronic and thermal Free Energies -440.947807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0988 -2.6250 -0.0085 2.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3333 -59.4288 -56.4903 8.3813 -0.0316 -0.0462

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