GENERAL INFO

Title: 000216435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126517
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: -881.437042144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.6038 0.6394 0.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7992 -124.3099 -116.5671 0.2245 -0.1654 9.5202

JOB |

Energies

Energy Value Units
SCF Done: -881.437027135 Eh
Zero-point correction 0.337665 Eh
Thermal correction to Energy 0.357199 Eh
Thermal correction to Enthalpy 0.358143 Eh
Thermal correction to Gibbs Free Energy 0.288171 Eh
Sum of electronic and zero-point Energies -881.099362 Eh
Sum of electronic and thermal Energies -881.079828 Eh
Sum of electronic and thermal Enthalpies -881.078884 Eh
Sum of electronic and thermal Free Energies -881.148856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.8465 0.2352 0.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7994 -110.5085 -130.6239 0.0014 -0.0166 1.9022

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