GENERAL INFO

Title: 000103338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 2
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: -824.038843402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8729 1.5648 -1.1733 4.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2841 -98.4919 -108.4592 -7.7410 -3.8088 -3.3940

JOB |

Energies

Energy Value Units
SCF Done: -824.038764089 Eh
Zero-point correction 0.289250 Eh
Thermal correction to Energy 0.307334 Eh
Thermal correction to Enthalpy 0.308278 Eh
Thermal correction to Gibbs Free Energy 0.240561 Eh
Sum of electronic and zero-point Energies -823.749514 Eh
Sum of electronic and thermal Energies -823.731430 Eh
Sum of electronic and thermal Enthalpies -823.730486 Eh
Sum of electronic and thermal Free Energies -823.798203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6370 2.2682 0.6733 4.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1626 -97.1587 -110.0748 2.3775 -7.2159 -1.6416

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