GENERAL INFO

Title: 000202476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.537218621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9038 0.0688 -0.2172 1.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0529 -109.6094 -108.2277 0.7046 10.6416 24.1047

JOB |

Energies

Energy Value Units
SCF Done: -917.537203543 Eh
Zero-point correction 0.313954 Eh
Thermal correction to Energy 0.332125 Eh
Thermal correction to Enthalpy 0.333069 Eh
Thermal correction to Gibbs Free Energy 0.266988 Eh
Sum of electronic and zero-point Energies -917.223250 Eh
Sum of electronic and thermal Energies -917.205078 Eh
Sum of electronic and thermal Enthalpies -917.204134 Eh
Sum of electronic and thermal Free Energies -917.270216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9855 0.0504 0.0171 1.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9044 -82.4227 -133.5063 -14.1086 0.0087 -0.0043

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