GENERAL INFO

Title: 000226841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143674
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: -461.632186517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1381 0.3093 2.6810 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9282 -61.9215 -62.2918 6.8972 4.9743 -1.6352

JOB |

Energies

Energy Value Units
SCF Done: -461.632176098 Eh
Zero-point correction 0.249422 Eh
Thermal correction to Energy 0.262947 Eh
Thermal correction to Enthalpy 0.263891 Eh
Thermal correction to Gibbs Free Energy 0.209729 Eh
Sum of electronic and zero-point Energies -461.382754 Eh
Sum of electronic and thermal Energies -461.369229 Eh
Sum of electronic and thermal Enthalpies -461.368285 Eh
Sum of electronic and thermal Free Energies -461.422447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1872 0.3782 -2.6692 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9631 -62.1674 -62.1534 -7.2084 4.4802 1.6126

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