GENERAL INFO

Title: 000287067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185137
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: -956.528034841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 -3.6583 -2.4499 4.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6232 -133.3120 -128.4927 11.3705 6.4271 -12.3615

JOB |

Energies

Energy Value Units
SCF Done: -956.527998256 Eh
Zero-point correction 0.337876 Eh
Thermal correction to Energy 0.360022 Eh
Thermal correction to Enthalpy 0.360966 Eh
Thermal correction to Gibbs Free Energy 0.284044 Eh
Sum of electronic and zero-point Energies -956.190122 Eh
Sum of electronic and thermal Energies -956.167976 Eh
Sum of electronic and thermal Enthalpies -956.167032 Eh
Sum of electronic and thermal Free Energies -956.243954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4993 3.6979 2.2742 4.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1918 -133.0396 -127.4079 -12.5708 -6.7964 -11.7240

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