GENERAL INFO

Title: 000260978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158646
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: -956.550756386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 2.2978 2.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6612 -122.1790 -133.2329 22.9191 -0.0113 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -956.550761684 Eh
Zero-point correction 0.337554 Eh
Thermal correction to Energy 0.359404 Eh
Thermal correction to Enthalpy 0.360348 Eh
Thermal correction to Gibbs Free Energy 0.284588 Eh
Sum of electronic and zero-point Energies -956.213207 Eh
Sum of electronic and thermal Energies -956.191358 Eh
Sum of electronic and thermal Enthalpies -956.190413 Eh
Sum of electronic and thermal Free Energies -956.266174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 2.2977 2.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2600 -122.5800 -133.1626 22.5226 0.0006 0.0000

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