GENERAL INFO

Title: 000231202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140275
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: -956.621362430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 0.0007 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2126 -120.5617 -133.3418 16.3906 2.4895 -4.1912

JOB |

Energies

Energy Value Units
SCF Done: -956.621352108 Eh
Zero-point correction 0.341233 Eh
Thermal correction to Energy 0.362156 Eh
Thermal correction to Enthalpy 0.363100 Eh
Thermal correction to Gibbs Free Energy 0.287794 Eh
Sum of electronic and zero-point Energies -956.280120 Eh
Sum of electronic and thermal Energies -956.259196 Eh
Sum of electronic and thermal Enthalpies -956.258252 Eh
Sum of electronic and thermal Free Energies -956.333559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0002 0.0007 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5484 -120.6405 -132.9269 16.5027 -1.4575 5.0246

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