GENERAL INFO

Title: 000146038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -973.096317775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2882 0.1736 4.4576 6.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3045 -93.4465 -119.3247 -0.3141 -6.2591 -0.3438

JOB |

Energies

Energy Value Units
SCF Done: -973.096276693 Eh
Zero-point correction 0.348243 Eh
Thermal correction to Energy 0.366931 Eh
Thermal correction to Enthalpy 0.367875 Eh
Thermal correction to Gibbs Free Energy 0.300797 Eh
Sum of electronic and zero-point Energies -972.748033 Eh
Sum of electronic and thermal Energies -972.729346 Eh
Sum of electronic and thermal Enthalpies -972.728401 Eh
Sum of electronic and thermal Free Energies -972.795479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2571 0.0442 -4.4511 6.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2120 -93.4373 -119.5007 0.0550 -6.1805 0.0257

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