GENERAL INFO

Title: 000283624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O2
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: -730.708349955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 2.5925 -0.0027 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4724 -100.5383 -94.2405 -0.0066 -7.5592 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -730.708237845 Eh
Zero-point correction 0.350838 Eh
Thermal correction to Energy 0.369315 Eh
Thermal correction to Enthalpy 0.370259 Eh
Thermal correction to Gibbs Free Energy 0.301293 Eh
Sum of electronic and zero-point Energies -730.357400 Eh
Sum of electronic and thermal Energies -730.338923 Eh
Sum of electronic and thermal Enthalpies -730.337979 Eh
Sum of electronic and thermal Free Energies -730.406945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5927 0.0018 0.0010 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1947 -111.1783 -96.5365 -0.0017 -0.0036 9.7983

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