GENERAL INFO

Title: 000188488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 3
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: -901.547953812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1414 -0.7465 -2.7402 3.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6161 -106.2426 -128.6675 -2.8037 0.6957 -1.0320

JOB |

Energies

Energy Value Units
SCF Done: -901.547948814 Eh
Zero-point correction 0.336579 Eh
Thermal correction to Energy 0.357712 Eh
Thermal correction to Enthalpy 0.358656 Eh
Thermal correction to Gibbs Free Energy 0.286208 Eh
Sum of electronic and zero-point Energies -901.211370 Eh
Sum of electronic and thermal Energies -901.190237 Eh
Sum of electronic and thermal Enthalpies -901.189293 Eh
Sum of electronic and thermal Free Energies -901.261741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1332 -0.8483 -2.7166 3.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6930 -106.1210 -128.6107 -3.0559 0.7842 -1.4802

Report data Creative Commons License
This HTML file Creative Commons License