GENERAL INFO

Title: 000216347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2
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: -881.704151113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9008 -0.4948 0.1012 1.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4473 -119.1267 -120.5039 1.5152 6.3025 -1.9843

JOB |

Energies

Energy Value Units
SCF Done: -881.704121293 Eh
Zero-point correction 0.352612 Eh
Thermal correction to Energy 0.372523 Eh
Thermal correction to Enthalpy 0.373467 Eh
Thermal correction to Gibbs Free Energy 0.302349 Eh
Sum of electronic and zero-point Energies -881.351509 Eh
Sum of electronic and thermal Energies -881.331598 Eh
Sum of electronic and thermal Enthalpies -881.330654 Eh
Sum of electronic and thermal Free Energies -881.401772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8946 0.4927 0.1866 1.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5503 -117.4619 -120.9185 5.1478 -7.1302 0.4051

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