GENERAL INFO

Title: 000292809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191097
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: -918.581296563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9984 -4.9385 0.0934 5.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0755 -110.3824 -132.3608 -10.8593 1.1646 -0.9418

JOB |

Energies

Energy Value Units
SCF Done: -918.581304805 Eh
Zero-point correction 0.335715 Eh
Thermal correction to Energy 0.356337 Eh
Thermal correction to Enthalpy 0.357281 Eh
Thermal correction to Gibbs Free Energy 0.284179 Eh
Sum of electronic and zero-point Energies -918.245589 Eh
Sum of electronic and thermal Energies -918.224968 Eh
Sum of electronic and thermal Enthalpies -918.224024 Eh
Sum of electronic and thermal Free Energies -918.297126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1676 4.8673 0.0096 5.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7506 -111.2230 -132.4063 -10.9688 -0.0064 0.0085

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