GENERAL INFO

Title: 000219636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128730
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: -460.494253471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3527 1.2122 3.9840 4.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1460 -64.4311 -63.4890 -0.2405 -8.6521 0.4353

JOB |

Energies

Energy Value Units
SCF Done: -460.494269689 Eh
Zero-point correction 0.227543 Eh
Thermal correction to Energy 0.240521 Eh
Thermal correction to Enthalpy 0.241465 Eh
Thermal correction to Gibbs Free Energy 0.189583 Eh
Sum of electronic and zero-point Energies -460.266727 Eh
Sum of electronic and thermal Energies -460.253748 Eh
Sum of electronic and thermal Enthalpies -460.252804 Eh
Sum of electronic and thermal Free Energies -460.304686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4662 1.0592 4.0158 4.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5935 -64.4691 -64.1877 -0.0234 -8.5655 0.4111

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