GENERAL INFO

Title: 000294227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190179
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: -881.451511272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3299 0.3962 -0.0117 1.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9656 -112.0212 -117.1265 -2.4962 -1.3703 -1.9447

JOB |

Energies

Energy Value Units
SCF Done: -881.451479696 Eh
Zero-point correction 0.339269 Eh
Thermal correction to Energy 0.358236 Eh
Thermal correction to Enthalpy 0.359180 Eh
Thermal correction to Gibbs Free Energy 0.287987 Eh
Sum of electronic and zero-point Energies -881.112211 Eh
Sum of electronic and thermal Energies -881.093243 Eh
Sum of electronic and thermal Enthalpies -881.092299 Eh
Sum of electronic and thermal Free Energies -881.163492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3795 -0.0997 0.1074 1.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2393 -115.7957 -116.1970 4.9079 0.1102 2.9614

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