GENERAL INFO

Title: 000093259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -617.398530410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3530 0.6877 0.9260 1.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6029 -84.1039 -90.6414 0.9250 2.7721 1.0194

JOB |

Energies

Energy Value Units
SCF Done: -617.398517271 Eh
Zero-point correction 0.334352 Eh
Thermal correction to Energy 0.353239 Eh
Thermal correction to Enthalpy 0.354183 Eh
Thermal correction to Gibbs Free Energy 0.288392 Eh
Sum of electronic and zero-point Energies -617.064165 Eh
Sum of electronic and thermal Energies -617.045278 Eh
Sum of electronic and thermal Enthalpies -617.044334 Eh
Sum of electronic and thermal Free Energies -617.110125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4002 0.7023 0.8418 1.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7763 -83.8873 -90.6829 1.0793 2.7321 0.5783

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