GENERAL INFO

Title: 000094990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61399
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: -917.412614034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 4.6863 -0.0117 4.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9512 -110.4871 -124.1532 0.0615 30.9937 -0.0226

JOB |

Energies

Energy Value Units
SCF Done: -917.412608582 Eh
Zero-point correction 0.313235 Eh
Thermal correction to Energy 0.333379 Eh
Thermal correction to Enthalpy 0.334324 Eh
Thermal correction to Gibbs Free Energy 0.260895 Eh
Sum of electronic and zero-point Energies -917.099373 Eh
Sum of electronic and thermal Energies -917.079229 Eh
Sum of electronic and thermal Enthalpies -917.078285 Eh
Sum of electronic and thermal Free Energies -917.151714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.6863 -0.0018 4.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5197 -110.3645 -122.5841 0.0199 -30.7557 0.0057

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