GENERAL INFO

Title: 000200807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -656.710593906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0764 -1.4767 -3.0201 3.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6664 -96.3897 -100.5655 0.4117 -2.1761 -0.7369

JOB |

Energies

Energy Value Units
SCF Done: -656.710573728 Eh
Zero-point correction 0.367188 Eh
Thermal correction to Energy 0.387141 Eh
Thermal correction to Enthalpy 0.388086 Eh
Thermal correction to Gibbs Free Energy 0.315282 Eh
Sum of electronic and zero-point Energies -656.343385 Eh
Sum of electronic and thermal Energies -656.323432 Eh
Sum of electronic and thermal Enthalpies -656.322488 Eh
Sum of electronic and thermal Free Energies -656.395291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 1.4544 -3.0290 3.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5510 -96.3708 -100.6880 0.3052 1.8888 0.6495

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