GENERAL INFO

Title: 000217016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O
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: -460.489779171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6272 -3.4394 -2.1212 4.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4151 -61.1971 -66.4003 2.8448 4.6064 -0.9224

JOB |

Energies

Energy Value Units
SCF Done: -460.489778367 Eh
Zero-point correction 0.228516 Eh
Thermal correction to Energy 0.241522 Eh
Thermal correction to Enthalpy 0.242466 Eh
Thermal correction to Gibbs Free Energy 0.188162 Eh
Sum of electronic and zero-point Energies -460.261263 Eh
Sum of electronic and thermal Energies -460.248257 Eh
Sum of electronic and thermal Enthalpies -460.247312 Eh
Sum of electronic and thermal Free Energies -460.301617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3324 1.2210 -3.8884 4.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5682 -65.9101 -62.6175 -2.9229 3.5856 2.2473

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