GENERAL INFO

Title: 000109344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 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: -697.132250296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8504 0.0126 -2.5646 3.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5797 -100.0717 -100.2742 -1.4638 10.6831 0.9314

JOB |

Energies

Energy Value Units
SCF Done: -697.132146919 Eh
Zero-point correction 0.417250 Eh
Thermal correction to Energy 0.439541 Eh
Thermal correction to Enthalpy 0.440485 Eh
Thermal correction to Gibbs Free Energy 0.360753 Eh
Sum of electronic and zero-point Energies -696.714897 Eh
Sum of electronic and thermal Energies -696.692606 Eh
Sum of electronic and thermal Enthalpies -696.691662 Eh
Sum of electronic and thermal Free Energies -696.771394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8672 0.3187 -2.5327 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4068 -100.3169 -100.2383 -2.7596 10.5190 0.9923

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