GENERAL INFO

Title: 000239809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -824.012330739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1297 1.5512 -0.9332 2.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0682 -105.0305 -119.0429 4.6267 2.4962 9.8826

JOB |

Energies

Energy Value Units
SCF Done: -824.012353896 Eh
Zero-point correction 0.292067 Eh
Thermal correction to Energy 0.309339 Eh
Thermal correction to Enthalpy 0.310283 Eh
Thermal correction to Gibbs Free Energy 0.244620 Eh
Sum of electronic and zero-point Energies -823.720287 Eh
Sum of electronic and thermal Energies -823.703015 Eh
Sum of electronic and thermal Enthalpies -823.702071 Eh
Sum of electronic and thermal Free Energies -823.767733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7859 2.0896 -0.5092 2.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6137 -111.1968 -111.9615 6.1165 0.9927 12.1824

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