GENERAL INFO

Title: 000189087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135170
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: -460.472313368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8045 -0.7663 1.8551 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3728 -60.0534 -61.6780 13.3078 -13.0457 1.7228

JOB |

Energies

Energy Value Units
SCF Done: -460.472289563 Eh
Zero-point correction 0.228831 Eh
Thermal correction to Energy 0.241991 Eh
Thermal correction to Enthalpy 0.242935 Eh
Thermal correction to Gibbs Free Energy 0.186652 Eh
Sum of electronic and zero-point Energies -460.243458 Eh
Sum of electronic and thermal Energies -460.230299 Eh
Sum of electronic and thermal Enthalpies -460.229355 Eh
Sum of electronic and thermal Free Energies -460.285638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7240 0.9451 1.8492 2.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1981 -60.8250 -62.4103 14.6357 12.7157 -2.5881

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