GENERAL INFO

Title: 000189804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116836
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: -575.226525478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8422 -0.2140 0.3116 9.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9410 -67.3523 -66.8091 -2.3058 1.1662 -3.1821

JOB |

Energies

Energy Value Units
SCF Done: -575.226522061 Eh
Zero-point correction 0.274765 Eh
Thermal correction to Energy 0.289986 Eh
Thermal correction to Enthalpy 0.290931 Eh
Thermal correction to Gibbs Free Energy 0.231189 Eh
Sum of electronic and zero-point Energies -574.951757 Eh
Sum of electronic and thermal Energies -574.936536 Eh
Sum of electronic and thermal Enthalpies -574.935592 Eh
Sum of electronic and thermal Free Energies -574.995333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3292 0.1858 0.6446 9.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7817 -67.3451 -66.9595 -1.7939 1.2188 3.0507

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