GENERAL INFO

Title: 000279890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175075
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: -768.481957114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4938 1.0587 3.2084 3.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1732 -98.3362 -107.3442 -6.5545 -1.7024 4.2227

JOB |

Energies

Energy Value Units
SCF Done: -768.481990763 Eh
Zero-point correction 0.342305 Eh
Thermal correction to Energy 0.360894 Eh
Thermal correction to Enthalpy 0.361838 Eh
Thermal correction to Gibbs Free Energy 0.294218 Eh
Sum of electronic and zero-point Energies -768.139686 Eh
Sum of electronic and thermal Energies -768.121097 Eh
Sum of electronic and thermal Enthalpies -768.120153 Eh
Sum of electronic and thermal Free Energies -768.187773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3544 -1.2475 -3.1588 3.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0922 -99.1141 -107.8464 7.0381 1.3396 4.0114

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