GENERAL INFO

Title: 000084607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.219303307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7576 -2.6621 -0.0186 11.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.1250 -69.5052 -66.1377 -7.1827 0.1637 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -575.219304882 Eh
Zero-point correction 0.273828 Eh
Thermal correction to Energy 0.288717 Eh
Thermal correction to Enthalpy 0.289661 Eh
Thermal correction to Gibbs Free Energy 0.231469 Eh
Sum of electronic and zero-point Energies -574.945477 Eh
Sum of electronic and thermal Energies -574.930588 Eh
Sum of electronic and thermal Enthalpies -574.929644 Eh
Sum of electronic and thermal Free Energies -574.987836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4346 2.8258 -0.0070 10.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0111 -69.8566 -66.1379 -6.0870 0.0000 -0.0015

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