GENERAL INFO

Title: 000096349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 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: -421.234712584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9969 2.7352 -3.1100 4.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9518 -56.5788 -56.1591 7.7407 -3.7125 -0.2102

JOB |

Energies

Energy Value Units
SCF Done: -421.234613233 Eh
Zero-point correction 0.200809 Eh
Thermal correction to Energy 0.212629 Eh
Thermal correction to Enthalpy 0.213573 Eh
Thermal correction to Gibbs Free Energy 0.161117 Eh
Sum of electronic and zero-point Energies -421.033805 Eh
Sum of electronic and thermal Energies -421.021984 Eh
Sum of electronic and thermal Enthalpies -421.021040 Eh
Sum of electronic and thermal Free Energies -421.073496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0085 -3.1790 2.6502 4.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1364 -56.6276 -56.3823 -8.3788 2.4776 -0.0202

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