GENERAL INFO

Title: 000247457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18N2O
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: -461.629771578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8103 -0.6782 -2.2188 3.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6909 -61.0874 -62.6518 -4.6901 0.5900 1.6000

JOB |

Energies

Energy Value Units
SCF Done: -461.629742565 Eh
Zero-point correction 0.249193 Eh
Thermal correction to Energy 0.262913 Eh
Thermal correction to Enthalpy 0.263857 Eh
Thermal correction to Gibbs Free Energy 0.209372 Eh
Sum of electronic and zero-point Energies -461.380549 Eh
Sum of electronic and thermal Energies -461.366830 Eh
Sum of electronic and thermal Enthalpies -461.365886 Eh
Sum of electronic and thermal Free Energies -461.420371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8352 0.8116 -2.1415 3.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8475 -60.6079 -63.0922 -4.4492 -1.0185 -1.2908

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