GENERAL INFO

Title: 000295371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189917
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: -824.051427796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1112 -2.1713 0.0101 2.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2282 -100.8699 -118.7024 -2.4505 -0.3411 0.4803

JOB |

Energies

Energy Value Units
SCF Done: -824.051429899 Eh
Zero-point correction 0.290594 Eh
Thermal correction to Energy 0.307150 Eh
Thermal correction to Enthalpy 0.308095 Eh
Thermal correction to Gibbs Free Energy 0.243246 Eh
Sum of electronic and zero-point Energies -823.760836 Eh
Sum of electronic and thermal Energies -823.744279 Eh
Sum of electronic and thermal Enthalpies -823.743335 Eh
Sum of electronic and thermal Free Energies -823.808184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1967 -2.1453 0.2923 2.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4666 -100.4846 -118.5094 -2.8575 0.9312 -1.9202

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