GENERAL INFO

Title: 000044429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -578.211743134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 3.2321 1.1265 3.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8650 -82.2484 -82.5673 -4.4364 -4.8241 0.2000

JOB |

Energies

Energy Value Units
SCF Done: -578.211763474 Eh
Zero-point correction 0.311985 Eh
Thermal correction to Energy 0.329023 Eh
Thermal correction to Enthalpy 0.329968 Eh
Thermal correction to Gibbs Free Energy 0.264306 Eh
Sum of electronic and zero-point Energies -577.899778 Eh
Sum of electronic and thermal Energies -577.882740 Eh
Sum of electronic and thermal Enthalpies -577.881796 Eh
Sum of electronic and thermal Free Energies -577.947457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1069 -3.4104 0.2657 3.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1291 -82.0463 -82.7672 -5.8046 3.4045 -0.2808

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