GENERAL INFO

Title: 000266710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O
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: -881.499379405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3428 -2.0227 2.8998 3.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2958 -120.6343 -123.7456 -12.2371 11.1145 2.1021

JOB |

Energies

Energy Value Units
SCF Done: -881.499419609 Eh
Zero-point correction 0.340342 Eh
Thermal correction to Energy 0.358156 Eh
Thermal correction to Enthalpy 0.359101 Eh
Thermal correction to Gibbs Free Energy 0.293685 Eh
Sum of electronic and zero-point Energies -881.159077 Eh
Sum of electronic and thermal Energies -881.141263 Eh
Sum of electronic and thermal Enthalpies -881.140319 Eh
Sum of electronic and thermal Free Energies -881.205734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2254 -2.2734 -2.7195 3.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9728 -118.7962 -123.9609 12.2310 9.4866 -1.7440

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