GENERAL INFO

Title: 000046908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -658.530363599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 1.9714 0.4677 2.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
77.9681 -74.4850 -78.7881 -6.9185 -0.0376 -0.0594

JOB |

Energies

Energy Value Units
SCF Done: -658.530324643 Eh
Zero-point correction 0.418019 Eh
Thermal correction to Energy 0.438363 Eh
Thermal correction to Enthalpy 0.439307 Eh
Thermal correction to Gibbs Free Energy 0.367775 Eh
Sum of electronic and zero-point Energies -658.112305 Eh
Sum of electronic and thermal Energies -658.091962 Eh
Sum of electronic and thermal Enthalpies -658.091018 Eh
Sum of electronic and thermal Free Energies -658.162550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2679 -1.2744 0.5231 1.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
77.9003 -74.6940 -78.7390 -7.6396 -0.6695 0.3743

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