GENERAL INFO

Title: 000234591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.188569662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0682 -2.6236 2.1814 3.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6094 -106.7430 -108.9008 -1.8183 15.1445 1.6505

JOB |

Energies

Energy Value Units
SCF Done: -825.188603888 Eh
Zero-point correction 0.313167 Eh
Thermal correction to Energy 0.331673 Eh
Thermal correction to Enthalpy 0.332618 Eh
Thermal correction to Gibbs Free Energy 0.264828 Eh
Sum of electronic and zero-point Energies -824.875437 Eh
Sum of electronic and thermal Energies -824.856930 Eh
Sum of electronic and thermal Enthalpies -824.855986 Eh
Sum of electronic and thermal Free Energies -824.923776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1838 2.9642 1.6810 3.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6260 -107.6397 -112.3068 -3.8708 -13.6575 -2.7361

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