GENERAL INFO

Title: 000210098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 3
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: -1030.57245016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8095 -4.1237 -1.8001 5.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3062 -133.4722 -137.1605 5.8658 12.9107 3.4852

JOB |

Energies

Energy Value Units
SCF Done: -1030.57243991 Eh
Zero-point correction 0.324031 Eh
Thermal correction to Energy 0.345009 Eh
Thermal correction to Enthalpy 0.345953 Eh
Thermal correction to Gibbs Free Energy 0.271546 Eh
Sum of electronic and zero-point Energies -1030.248409 Eh
Sum of electronic and thermal Energies -1030.227431 Eh
Sum of electronic and thermal Enthalpies -1030.226487 Eh
Sum of electronic and thermal Free Energies -1030.300894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8934 4.4188 0.4924 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8760 -131.7519 -139.6774 12.8655 -7.6787 -0.5314

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