GENERAL INFO

Title: 000211511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O
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: -806.505178940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5316 4.2029 -1.4548 4.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5797 -117.5404 -106.6404 -7.5060 1.3500 3.9787

JOB |

Energies

Energy Value Units
SCF Done: -806.505168589 Eh
Zero-point correction 0.347060 Eh
Thermal correction to Energy 0.366317 Eh
Thermal correction to Enthalpy 0.367261 Eh
Thermal correction to Gibbs Free Energy 0.296610 Eh
Sum of electronic and zero-point Energies -806.158109 Eh
Sum of electronic and thermal Energies -806.138852 Eh
Sum of electronic and thermal Enthalpies -806.137907 Eh
Sum of electronic and thermal Free Energies -806.208558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1098 4.0137 1.6487 4.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4576 -115.0739 -107.0145 6.9633 1.1217 -3.9262

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