GENERAL INFO

Title: 000223600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.668148756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6762 -3.6840 -0.5018 4.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8780 -95.4971 -112.0226 -3.4531 -0.0628 -2.3656

JOB |

Energies

Energy Value Units
SCF Done: -747.668146763 Eh
Zero-point correction 0.264967 Eh
Thermal correction to Energy 0.280809 Eh
Thermal correction to Enthalpy 0.281753 Eh
Thermal correction to Gibbs Free Energy 0.219524 Eh
Sum of electronic and zero-point Energies -747.403180 Eh
Sum of electronic and thermal Energies -747.387337 Eh
Sum of electronic and thermal Enthalpies -747.386393 Eh
Sum of electronic and thermal Free Energies -747.448623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7198 3.6359 0.6749 4.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9199 -95.4240 -112.2307 3.5653 0.0438 -1.7733

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