GENERAL INFO

Title: 000276269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172569
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: -822.870063028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0889 2.1373 0.0441 2.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8694 -103.1658 -115.8314 11.1727 0.3652 0.2855

JOB |

Energies

Energy Value Units
SCF Done: -822.870057332 Eh
Zero-point correction 0.270734 Eh
Thermal correction to Energy 0.287278 Eh
Thermal correction to Enthalpy 0.288223 Eh
Thermal correction to Gibbs Free Energy 0.224246 Eh
Sum of electronic and zero-point Energies -822.599323 Eh
Sum of electronic and thermal Energies -822.582779 Eh
Sum of electronic and thermal Enthalpies -822.581835 Eh
Sum of electronic and thermal Free Energies -822.645811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0272 -2.1680 0.0092 2.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8349 -103.9163 -115.8384 10.4108 -0.0142 0.0384

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