GENERAL INFO

Title: 000202619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -785.744601617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1705 3.2456 -1.7993 3.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4744 -127.0585 -104.4314 1.1045 -1.9718 -2.9924

JOB |

Energies

Energy Value Units
SCF Done: -785.744559379 Eh
Zero-point correction 0.273574 Eh
Thermal correction to Energy 0.289019 Eh
Thermal correction to Enthalpy 0.289963 Eh
Thermal correction to Gibbs Free Energy 0.229353 Eh
Sum of electronic and zero-point Energies -785.470985 Eh
Sum of electronic and thermal Energies -785.455541 Eh
Sum of electronic and thermal Enthalpies -785.454596 Eh
Sum of electronic and thermal Free Energies -785.515206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1784 -3.3327 -1.6265 3.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5874 -126.2102 -104.8442 0.9723 1.8938 4.2632

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