GENERAL INFO

Title: 000276267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2
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: -822.872520795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1082 2.8461 -0.0001 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8557 -102.3254 -115.8492 -10.6187 0.0011 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -822.872514508 Eh
Zero-point correction 0.270862 Eh
Thermal correction to Energy 0.287272 Eh
Thermal correction to Enthalpy 0.288216 Eh
Thermal correction to Gibbs Free Energy 0.225661 Eh
Sum of electronic and zero-point Energies -822.601653 Eh
Sum of electronic and thermal Energies -822.585242 Eh
Sum of electronic and thermal Enthalpies -822.584298 Eh
Sum of electronic and thermal Free Energies -822.646853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1761 -2.8429 0.0001 2.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4325 -103.0455 -115.8490 9.7573 -0.0011 -0.0019

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