GENERAL INFO

Title: 000027851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -573.607461488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8021 0.4262 0.0033 0.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5279 -84.4431 -71.1121 -9.4180 -0.0350 -0.0625

JOB |

Energies

Energy Value Units
SCF Done: -573.607465705 Eh
Zero-point correction 0.235505 Eh
Thermal correction to Energy 0.250371 Eh
Thermal correction to Enthalpy 0.251315 Eh
Thermal correction to Gibbs Free Energy 0.191989 Eh
Sum of electronic and zero-point Energies -573.371960 Eh
Sum of electronic and thermal Energies -573.357095 Eh
Sum of electronic and thermal Enthalpies -573.356150 Eh
Sum of electronic and thermal Free Energies -573.415477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7976 0.4344 0.0009 0.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5019 -84.6470 -71.1118 -9.3582 0.0011 -0.0043

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