GENERAL INFO

Title: 000264857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -881.483351328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1652 -5.5663 0.8032 5.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3110 -118.6782 -126.1699 0.9549 -2.7274 -4.4312

JOB |

Energies

Energy Value Units
SCF Done: -881.483346321 Eh
Zero-point correction 0.340512 Eh
Thermal correction to Energy 0.359168 Eh
Thermal correction to Enthalpy 0.360112 Eh
Thermal correction to Gibbs Free Energy 0.291236 Eh
Sum of electronic and zero-point Energies -881.142834 Eh
Sum of electronic and thermal Energies -881.124178 Eh
Sum of electronic and thermal Enthalpies -881.123234 Eh
Sum of electronic and thermal Free Energies -881.192110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9701 5.6258 -0.6304 5.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1510 -119.2330 -126.4386 -0.4218 2.7600 -4.1042

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