GENERAL INFO

Title: 000292807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O2
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: -918.576043702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1408 -2.3449 0.0009 2.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2618 -105.4873 -132.4224 10.7625 0.0007 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -918.576046981 Eh
Zero-point correction 0.335273 Eh
Thermal correction to Energy 0.356001 Eh
Thermal correction to Enthalpy 0.356946 Eh
Thermal correction to Gibbs Free Energy 0.283948 Eh
Sum of electronic and zero-point Energies -918.240774 Eh
Sum of electronic and thermal Energies -918.220046 Eh
Sum of electronic and thermal Enthalpies -918.219101 Eh
Sum of electronic and thermal Free Energies -918.292099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1487 2.3444 -0.0009 2.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2016 -105.2133 -132.4224 -10.6832 -0.0008 -0.0030

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