GENERAL INFO

Title: 000280144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174893
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: -881.492186546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5388 -3.8026 -1.9718 4.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7385 -115.9554 -121.8018 -3.5258 -1.1010 -3.4946

JOB |

Energies

Energy Value Units
SCF Done: -881.492218311 Eh
Zero-point correction 0.339224 Eh
Thermal correction to Energy 0.357975 Eh
Thermal correction to Enthalpy 0.358920 Eh
Thermal correction to Gibbs Free Energy 0.291760 Eh
Sum of electronic and zero-point Energies -881.152994 Eh
Sum of electronic and thermal Energies -881.134243 Eh
Sum of electronic and thermal Enthalpies -881.133299 Eh
Sum of electronic and thermal Free Energies -881.200459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3638 3.5597 2.4854 4.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0414 -114.6151 -123.1047 3.4163 1.6266 -2.7692

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