GENERAL INFO

Title: 000275383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O2
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: -691.374787880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2708 -2.4068 3.5570 4.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9599 -97.2132 -97.7746 -12.7804 -10.2380 -6.9511

JOB |

Energies

Energy Value Units
SCF Done: -691.374788454 Eh
Zero-point correction 0.320000 Eh
Thermal correction to Energy 0.339101 Eh
Thermal correction to Enthalpy 0.340045 Eh
Thermal correction to Gibbs Free Energy 0.266824 Eh
Sum of electronic and zero-point Energies -691.054789 Eh
Sum of electronic and thermal Energies -691.035688 Eh
Sum of electronic and thermal Enthalpies -691.034744 Eh
Sum of electronic and thermal Free Energies -691.107964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3039 -1.7211 -3.9324 4.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5402 -98.7880 -95.2469 14.6805 -8.0215 6.9220

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