GENERAL INFO

Title: 000209297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.999897961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9518 -3.9177 2.5200 5.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6579 -122.7472 -116.1132 9.1983 -3.4035 8.4099

JOB |

Energies

Energy Value Units
SCF Done: -824.999948058 Eh
Zero-point correction 0.303456 Eh
Thermal correction to Energy 0.318972 Eh
Thermal correction to Enthalpy 0.319916 Eh
Thermal correction to Gibbs Free Energy 0.260733 Eh
Sum of electronic and zero-point Energies -824.696493 Eh
Sum of electronic and thermal Energies -824.680976 Eh
Sum of electronic and thermal Enthalpies -824.680032 Eh
Sum of electronic and thermal Free Energies -824.739215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8912 3.3325 2.4594 5.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5714 -117.7753 -115.9273 9.9983 5.2374 -7.1391

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