GENERAL INFO

Title: 000095670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 O 1
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: -460.488642917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4427 0.7662 -4.0540 4.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9668 -63.1566 -65.3407 4.2243 -3.9824 0.4128

JOB |

Energies

Energy Value Units
SCF Done: -460.488581478 Eh
Zero-point correction 0.228685 Eh
Thermal correction to Energy 0.240915 Eh
Thermal correction to Enthalpy 0.241859 Eh
Thermal correction to Gibbs Free Energy 0.188897 Eh
Sum of electronic and zero-point Energies -460.259897 Eh
Sum of electronic and thermal Energies -460.247667 Eh
Sum of electronic and thermal Enthalpies -460.246722 Eh
Sum of electronic and thermal Free Energies -460.299684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5534 -2.9719 -2.8422 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4162 -63.7718 -63.2246 6.1460 0.9206 -0.5290

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