GENERAL INFO

Title: 000252152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O2
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: -728.231790854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9484 1.5373 3.0283 3.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0763 -95.1465 -100.4816 -5.8913 -12.8444 2.4365

JOB |

Energies

Energy Value Units
SCF Done: -728.231788185 Eh
Zero-point correction 0.305699 Eh
Thermal correction to Energy 0.323561 Eh
Thermal correction to Enthalpy 0.324505 Eh
Thermal correction to Gibbs Free Energy 0.256468 Eh
Sum of electronic and zero-point Energies -727.926090 Eh
Sum of electronic and thermal Energies -727.908228 Eh
Sum of electronic and thermal Enthalpies -727.907283 Eh
Sum of electronic and thermal Free Energies -727.975320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9127 1.4363 3.0998 3.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7760 -95.5111 -100.6795 -5.9943 -13.7199 2.3168

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