GENERAL INFO

Title: 000036505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 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: -862.089611507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5114 -4.2566 0.5285 6.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5263 -118.7029 -122.4517 4.2162 -0.6585 -0.3064

JOB |

Energies

Energy Value Units
SCF Done: -862.089619167 Eh
Zero-point correction 0.298254 Eh
Thermal correction to Energy 0.316000 Eh
Thermal correction to Enthalpy 0.316944 Eh
Thermal correction to Gibbs Free Energy 0.252140 Eh
Sum of electronic and zero-point Energies -861.791365 Eh
Sum of electronic and thermal Energies -861.773619 Eh
Sum of electronic and thermal Enthalpies -861.772675 Eh
Sum of electronic and thermal Free Energies -861.837479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5262 4.2277 -0.6244 6.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4744 -118.5684 -122.4124 -5.1682 0.7091 -0.4803

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