GENERAL INFO

Title: 000253233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O2
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: -729.476775023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7100 2.7557 -1.5446 3.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3106 -97.5319 -103.2300 11.4745 -6.2716 8.1210

JOB |

Energies

Energy Value Units
SCF Done: -729.476685249 Eh
Zero-point correction 0.329759 Eh
Thermal correction to Energy 0.346517 Eh
Thermal correction to Enthalpy 0.347461 Eh
Thermal correction to Gibbs Free Energy 0.282620 Eh
Sum of electronic and zero-point Energies -729.146926 Eh
Sum of electronic and thermal Energies -729.130169 Eh
Sum of electronic and thermal Enthalpies -729.129224 Eh
Sum of electronic and thermal Free Energies -729.194066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7407 2.9964 -0.9779 3.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1668 -100.0787 -101.2107 11.7422 -3.2276 10.0520

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