GENERAL INFO

Title: 000257332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2
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: -917.405889235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0422 -0.9391 0.0208 0.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3015 -113.2435 -121.6930 0.0763 7.6151 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -917.405872314 Eh
Zero-point correction 0.313666 Eh
Thermal correction to Energy 0.332218 Eh
Thermal correction to Enthalpy 0.333162 Eh
Thermal correction to Gibbs Free Energy 0.265988 Eh
Sum of electronic and zero-point Energies -917.092206 Eh
Sum of electronic and thermal Energies -917.073655 Eh
Sum of electronic and thermal Enthalpies -917.072710 Eh
Sum of electronic and thermal Free Energies -917.139884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0429 0.9393 -0.0206 0.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3407 -112.9682 -122.6545 -0.0465 -6.5759 0.0135

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