GENERAL INFO

Title: 000229620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
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: -860.824571548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1209 -0.3508 0.9898 1.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6986 -120.1599 -122.5490 -3.4408 -2.8035 -1.1500

JOB |

Energies

Energy Value Units
SCF Done: -860.824551069 Eh
Zero-point correction 0.272662 Eh
Thermal correction to Energy 0.291167 Eh
Thermal correction to Enthalpy 0.292111 Eh
Thermal correction to Gibbs Free Energy 0.224222 Eh
Sum of electronic and zero-point Energies -860.551889 Eh
Sum of electronic and thermal Energies -860.533384 Eh
Sum of electronic and thermal Enthalpies -860.532440 Eh
Sum of electronic and thermal Free Energies -860.600329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1352 -0.9806 0.3713 1.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6540 -120.1208 -122.5038 0.7050 -4.1596 1.4628

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