GENERAL INFO

Title: 000174967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 N 1 O 2
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: -677.722415047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7560 1.5892 -0.3327 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4871 -92.8844 -95.8290 -9.9681 5.2357 -2.1660

JOB |

Energies

Energy Value Units
SCF Done: -677.722439182 Eh
Zero-point correction 0.377336 Eh
Thermal correction to Energy 0.397608 Eh
Thermal correction to Enthalpy 0.398553 Eh
Thermal correction to Gibbs Free Energy 0.324459 Eh
Sum of electronic and zero-point Energies -677.345104 Eh
Sum of electronic and thermal Energies -677.324831 Eh
Sum of electronic and thermal Enthalpies -677.323887 Eh
Sum of electronic and thermal Free Energies -677.397980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8349 -1.4471 0.3196 3.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3505 -92.0386 -95.6555 8.8057 -4.9623 -2.5816

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