GENERAL INFO

Title: 000294789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185982
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: -747.676433590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1651 -1.0142 -0.9449 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2621 -99.5177 -103.6761 -10.6263 -1.1668 -5.5909

JOB |

Energies

Energy Value Units
SCF Done: -747.676390813 Eh
Zero-point correction 0.267660 Eh
Thermal correction to Energy 0.282060 Eh
Thermal correction to Enthalpy 0.283005 Eh
Thermal correction to Gibbs Free Energy 0.225407 Eh
Sum of electronic and zero-point Energies -747.408731 Eh
Sum of electronic and thermal Energies -747.394330 Eh
Sum of electronic and thermal Enthalpies -747.393386 Eh
Sum of electronic and thermal Free Energies -747.450984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2037 0.8957 -0.9337 3.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8173 -98.4660 -104.0025 -10.1188 1.5022 5.1529

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