GENERAL INFO

Title: 000255910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O
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: -768.441465989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1343 2.5728 1.0102 2.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9675 -101.6075 -111.5757 3.4483 5.7100 1.9113

JOB |

Energies

Energy Value Units
SCF Done: -768.441389602 Eh
Zero-point correction 0.343443 Eh
Thermal correction to Energy 0.361252 Eh
Thermal correction to Enthalpy 0.362197 Eh
Thermal correction to Gibbs Free Energy 0.295576 Eh
Sum of electronic and zero-point Energies -768.097947 Eh
Sum of electronic and thermal Energies -768.080137 Eh
Sum of electronic and thermal Enthalpies -768.079193 Eh
Sum of electronic and thermal Free Energies -768.145813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9909 2.8026 0.3030 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3831 -102.2625 -112.2696 4.7302 3.1058 -1.6074

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