GENERAL INFO

Title: 000013954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 3
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: -993.752504393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2571 -1.0793 0.7596 1.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6891 -136.4531 -122.7193 -3.0267 1.9722 8.4899

JOB |

Energies

Energy Value Units
SCF Done: -993.752473426 Eh
Zero-point correction 0.342271 Eh
Thermal correction to Energy 0.362138 Eh
Thermal correction to Enthalpy 0.363082 Eh
Thermal correction to Gibbs Free Energy 0.291923 Eh
Sum of electronic and zero-point Energies -993.410202 Eh
Sum of electronic and thermal Energies -993.390336 Eh
Sum of electronic and thermal Enthalpies -993.389392 Eh
Sum of electronic and thermal Free Energies -993.460550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2906 -1.0668 0.7651 1.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9669 -136.0775 -122.8038 -3.5337 2.3049 8.4723

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