GENERAL INFO

Title: 000005962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 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: -496.355769619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2718 0.6397 -0.6265 0.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7118 -60.9309 -61.3898 7.7022 6.3411 -0.0500

JOB |

Energies

Energy Value Units
SCF Done: -496.355764491 Eh
Zero-point correction 0.204984 Eh
Thermal correction to Energy 0.217743 Eh
Thermal correction to Enthalpy 0.218687 Eh
Thermal correction to Gibbs Free Energy 0.164502 Eh
Sum of electronic and zero-point Energies -496.150780 Eh
Sum of electronic and thermal Energies -496.138022 Eh
Sum of electronic and thermal Enthalpies -496.137078 Eh
Sum of electronic and thermal Free Energies -496.191262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2850 0.5525 -0.6994 0.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2545 -61.4055 -61.3611 8.2573 5.4052 -0.3078

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