GENERAL INFO

Title: 000260684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159335
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: -822.854826178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5204 1.9190 -0.0463 8.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8295 -99.9756 -108.5097 4.7602 0.3091 1.0956

JOB |

Energies

Energy Value Units
SCF Done: -822.854827928 Eh
Zero-point correction 0.268033 Eh
Thermal correction to Energy 0.285048 Eh
Thermal correction to Enthalpy 0.285993 Eh
Thermal correction to Gibbs Free Energy 0.222282 Eh
Sum of electronic and zero-point Energies -822.586795 Eh
Sum of electronic and thermal Energies -822.569780 Eh
Sum of electronic and thermal Enthalpies -822.568835 Eh
Sum of electronic and thermal Free Energies -822.632546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5467 -1.7674 0.3312 8.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0484 -101.0884 -107.2970 4.0940 -1.1439 -3.2090

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