GENERAL INFO

Title: 000054679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 1
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: -805.339339544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6395 2.6888 -0.2992 2.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4266 -104.7440 -114.3810 10.4049 2.3355 -6.0657

JOB |

Energies

Energy Value Units
SCF Done: -805.339316882 Eh
Zero-point correction 0.330194 Eh
Thermal correction to Energy 0.346472 Eh
Thermal correction to Enthalpy 0.347416 Eh
Thermal correction to Gibbs Free Energy 0.286951 Eh
Sum of electronic and zero-point Energies -805.009123 Eh
Sum of electronic and thermal Energies -804.992845 Eh
Sum of electronic and thermal Enthalpies -804.991900 Eh
Sum of electronic and thermal Free Energies -805.052365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7001 -2.6643 -0.3730 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2489 -104.5647 -114.0319 11.1654 -2.4281 6.0086

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