GENERAL INFO

Title: 000150569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99863
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: -1030.57020555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2886 -0.3031 -1.9561 3.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4084 -121.5922 -139.3171 21.5759 -2.5574 -2.5988

JOB |

Energies

Energy Value Units
SCF Done: -1030.57020005 Eh
Zero-point correction 0.323962 Eh
Thermal correction to Energy 0.344879 Eh
Thermal correction to Enthalpy 0.345824 Eh
Thermal correction to Gibbs Free Energy 0.271097 Eh
Sum of electronic and zero-point Energies -1030.246238 Eh
Sum of electronic and thermal Energies -1030.225321 Eh
Sum of electronic and thermal Enthalpies -1030.224376 Eh
Sum of electronic and thermal Free Energies -1030.299103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2364 0.1391 2.0602 3.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7981 -120.2730 -139.5099 -21.7767 -0.0753 0.2347

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