GENERAL INFO

Title: 000201237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 1
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: -880.262055366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3001 1.4251 0.8344 2.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5781 -110.8761 -120.6354 13.3923 -5.4172 -1.9745

JOB |

Energies

Energy Value Units
SCF Done: -880.262056394 Eh
Zero-point correction 0.318251 Eh
Thermal correction to Energy 0.335810 Eh
Thermal correction to Enthalpy 0.336754 Eh
Thermal correction to Gibbs Free Energy 0.271931 Eh
Sum of electronic and zero-point Energies -879.943806 Eh
Sum of electronic and thermal Energies -879.926247 Eh
Sum of electronic and thermal Enthalpies -879.925302 Eh
Sum of electronic and thermal Free Energies -879.990126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3019 1.5237 -0.6320 2.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4023 -111.8461 -120.7306 -13.1283 -6.3982 2.1653

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