GENERAL INFO

Title: 000115911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -614.482052302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2941 -2.5128 0.8651 13.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
7.4557 -76.5875 -73.1733 1.2094 -4.5949 2.1455

JOB |

Energies

Energy Value Units
SCF Done: -614.482007995 Eh
Zero-point correction 0.302664 Eh
Thermal correction to Energy 0.318567 Eh
Thermal correction to Enthalpy 0.319512 Eh
Thermal correction to Gibbs Free Energy 0.257141 Eh
Sum of electronic and zero-point Energies -614.179344 Eh
Sum of electronic and thermal Energies -614.163441 Eh
Sum of electronic and thermal Enthalpies -614.162496 Eh
Sum of electronic and thermal Free Energies -614.224867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9244 2.9763 -0.6550 13.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
5.9084 -77.2288 -72.5421 0.1827 3.7363 1.4893

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