GENERAL INFO

Title: 000093817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -917.365500407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7734 -0.0460 -1.5043 4.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2296 -118.8371 -126.9338 4.7325 12.4771 -2.3501

JOB |

Energies

Energy Value Units
SCF Done: -917.365516671 Eh
Zero-point correction 0.312280 Eh
Thermal correction to Energy 0.332293 Eh
Thermal correction to Enthalpy 0.333237 Eh
Thermal correction to Gibbs Free Energy 0.260867 Eh
Sum of electronic and zero-point Energies -917.053237 Eh
Sum of electronic and thermal Energies -917.033224 Eh
Sum of electronic and thermal Enthalpies -917.032279 Eh
Sum of electronic and thermal Free Energies -917.104650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7253 1.2237 1.0629 4.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6285 -121.9568 -124.9280 6.7211 10.3463 -5.0655

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