GENERAL INFO

Title: 000234093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138253
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: -824.024851643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3518 1.4732 -0.6788 1.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3612 -112.3695 -102.6686 -7.9036 -2.1050 0.0427

JOB |

Energies

Energy Value Units
SCF Done: -824.024861817 Eh
Zero-point correction 0.291592 Eh
Thermal correction to Energy 0.309123 Eh
Thermal correction to Enthalpy 0.310067 Eh
Thermal correction to Gibbs Free Energy 0.243470 Eh
Sum of electronic and zero-point Energies -823.733270 Eh
Sum of electronic and thermal Energies -823.715739 Eh
Sum of electronic and thermal Enthalpies -823.714794 Eh
Sum of electronic and thermal Free Energies -823.781392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3092 1.5553 0.4902 1.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0199 -111.4517 -102.6518 7.6748 -2.9359 0.9366

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