GENERAL INFO

Title: 000162817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -881.440278581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6474 -0.7100 1.4461 2.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2950 -114.3593 -122.8969 9.8562 -6.9728 -2.3973

JOB |

Energies

Energy Value Units
SCF Done: -881.440330253 Eh
Zero-point correction 0.340239 Eh
Thermal correction to Energy 0.357716 Eh
Thermal correction to Enthalpy 0.358660 Eh
Thermal correction to Gibbs Free Energy 0.295973 Eh
Sum of electronic and zero-point Energies -881.100091 Eh
Sum of electronic and thermal Energies -881.082614 Eh
Sum of electronic and thermal Enthalpies -881.081670 Eh
Sum of electronic and thermal Free Energies -881.144358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5898 0.8560 1.4322 2.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8757 -115.9439 -122.9275 10.3780 7.2430 1.8781

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