GENERAL INFO

Title: 000282852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177652
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: -822.857194735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2130 -1.3102 0.8533 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5526 -113.0122 -115.6463 -1.7181 3.7556 2.8690

JOB |

Energies

Energy Value Units
SCF Done: -822.857198397 Eh
Zero-point correction 0.268727 Eh
Thermal correction to Energy 0.285772 Eh
Thermal correction to Enthalpy 0.286716 Eh
Thermal correction to Gibbs Free Energy 0.221747 Eh
Sum of electronic and zero-point Energies -822.588472 Eh
Sum of electronic and thermal Energies -822.571427 Eh
Sum of electronic and thermal Enthalpies -822.570482 Eh
Sum of electronic and thermal Free Energies -822.635452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2389 -1.4592 -0.3842 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4825 -114.2979 -114.6635 2.0345 0.3565 -3.4668

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