GENERAL INFO

Title: 000118570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.568375481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5347 -0.4746 0.6174 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2846 -115.0101 -129.7536 8.4828 -6.7500 -5.4274

JOB |

Energies

Energy Value Units
SCF Done: -918.568417225 Eh
Zero-point correction 0.337561 Eh
Thermal correction to Energy 0.357387 Eh
Thermal correction to Enthalpy 0.358332 Eh
Thermal correction to Gibbs Free Energy 0.285734 Eh
Sum of electronic and zero-point Energies -918.230856 Eh
Sum of electronic and thermal Energies -918.211030 Eh
Sum of electronic and thermal Enthalpies -918.210086 Eh
Sum of electronic and thermal Free Energies -918.282683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5200 -0.6268 0.5087 1.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4768 -112.8839 -131.3206 9.5382 -4.9353 -2.6335

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