GENERAL INFO

Title: 000266701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O2
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: -956.647934863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0866 -0.5571 -2.3578 4.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5250 -125.5579 -119.2208 2.8264 17.2846 9.0205

JOB |

Energies

Energy Value Units
SCF Done: -956.647881304 Eh
Zero-point correction 0.344386 Eh
Thermal correction to Energy 0.363971 Eh
Thermal correction to Enthalpy 0.364915 Eh
Thermal correction to Gibbs Free Energy 0.294591 Eh
Sum of electronic and zero-point Energies -956.303495 Eh
Sum of electronic and thermal Energies -956.283910 Eh
Sum of electronic and thermal Enthalpies -956.282966 Eh
Sum of electronic and thermal Free Energies -956.353290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6351 1.8973 2.4000 4.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6391 -127.4955 -122.0372 -7.7378 -19.1615 3.9847

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