GENERAL INFO

Title: 000036267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -900.097824889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1882 3.6872 0.2065 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6728 -127.3792 -119.7699 0.3239 -1.0942 -2.0451

JOB |

Energies

Energy Value Units
SCF Done: -900.097847219 Eh
Zero-point correction 0.302514 Eh
Thermal correction to Energy 0.321239 Eh
Thermal correction to Enthalpy 0.322183 Eh
Thermal correction to Gibbs Free Energy 0.254283 Eh
Sum of electronic and zero-point Energies -899.795333 Eh
Sum of electronic and thermal Energies -899.776608 Eh
Sum of electronic and thermal Enthalpies -899.775664 Eh
Sum of electronic and thermal Free Energies -899.843564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0503 -3.6874 -0.5917 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0471 -127.3094 -119.9948 -0.1101 1.7762 -2.7708

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