GENERAL INFO

Title: 000212121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125562
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: -956.587899284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8931 2.0163 0.1053 2.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3204 -134.7116 -125.8633 2.4200 -9.0137 21.3876

JOB |

Energies

Energy Value Units
SCF Done: -956.587884740 Eh
Zero-point correction 0.343724 Eh
Thermal correction to Energy 0.363383 Eh
Thermal correction to Enthalpy 0.364328 Eh
Thermal correction to Gibbs Free Energy 0.295541 Eh
Sum of electronic and zero-point Energies -956.244161 Eh
Sum of electronic and thermal Energies -956.224501 Eh
Sum of electronic and thermal Enthalpies -956.223557 Eh
Sum of electronic and thermal Free Energies -956.292343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5211 2.1065 0.4049 2.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1652 -142.4870 -119.7444 -1.5969 -4.6781 19.9947

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