GENERAL INFO

Title: 000152898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98499
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: -993.686692531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4987 -1.8943 -2.7634 3.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0337 -113.7629 -124.6923 -2.3196 -0.8689 3.8603

JOB |

Energies

Energy Value Units
SCF Done: -993.686615337 Eh
Zero-point correction 0.341033 Eh
Thermal correction to Energy 0.361027 Eh
Thermal correction to Enthalpy 0.361971 Eh
Thermal correction to Gibbs Free Energy 0.292937 Eh
Sum of electronic and zero-point Energies -993.345582 Eh
Sum of electronic and thermal Energies -993.325588 Eh
Sum of electronic and thermal Enthalpies -993.324644 Eh
Sum of electronic and thermal Free Energies -993.393679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1073 -3.4396 1.2760 3.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5819 -120.3520 -125.6845 9.5750 1.7905 1.5260

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