GENERAL INFO

Title: 000060314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45671
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: -617.459435921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0138 -0.4133 -3.9799 4.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4586 -87.1220 -93.1325 0.1605 -1.0933 2.0394

JOB |

Energies

Energy Value Units
SCF Done: -617.459426119 Eh
Zero-point correction 0.338051 Eh
Thermal correction to Energy 0.356446 Eh
Thermal correction to Enthalpy 0.357391 Eh
Thermal correction to Gibbs Free Energy 0.290556 Eh
Sum of electronic and zero-point Energies -617.121375 Eh
Sum of electronic and thermal Energies -617.102980 Eh
Sum of electronic and thermal Enthalpies -617.102036 Eh
Sum of electronic and thermal Free Energies -617.168870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9479 -0.2265 -4.0108 4.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4176 -87.3317 -93.3355 0.3453 -0.9444 2.3767

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