GENERAL INFO

Title: 000236493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
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: -670.398807899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3747 1.8635 1.2312 2.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5476 -78.9325 -101.2186 -6.4589 1.5364 2.0351

JOB |

Energies

Energy Value Units
SCF Done: -670.398841250 Eh
Zero-point correction 0.232737 Eh
Thermal correction to Energy 0.245935 Eh
Thermal correction to Enthalpy 0.246880 Eh
Thermal correction to Gibbs Free Energy 0.192978 Eh
Sum of electronic and zero-point Energies -670.166104 Eh
Sum of electronic and thermal Energies -670.152906 Eh
Sum of electronic and thermal Enthalpies -670.151962 Eh
Sum of electronic and thermal Free Energies -670.205863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3302 2.0973 0.8421 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2041 -78.9867 -101.4975 -5.9890 1.1713 -1.3982

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