GENERAL INFO

Title: 000230207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141001
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: -747.688141991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0732 -2.7300 -1.3890 3.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1972 -104.5852 -105.0589 -2.4588 -4.0352 7.5939

JOB |

Energies

Energy Value Units
SCF Done: -747.688180065 Eh
Zero-point correction 0.265219 Eh
Thermal correction to Energy 0.281066 Eh
Thermal correction to Enthalpy 0.282010 Eh
Thermal correction to Gibbs Free Energy 0.220011 Eh
Sum of electronic and zero-point Energies -747.422961 Eh
Sum of electronic and thermal Energies -747.407115 Eh
Sum of electronic and thermal Enthalpies -747.406170 Eh
Sum of electronic and thermal Free Energies -747.468169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0412 -3.0471 -0.4779 3.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9722 -97.2502 -112.2760 4.1553 -1.1767 -1.8712

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