GENERAL INFO

Title: 000063257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 2
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: -955.440397969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5402 -5.2815 -1.5355 5.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2203 -135.4894 -133.4329 7.6126 5.2614 -4.5976

JOB |

Energies

Energy Value Units
SCF Done: -955.440414094 Eh
Zero-point correction 0.318095 Eh
Thermal correction to Energy 0.338215 Eh
Thermal correction to Enthalpy 0.339159 Eh
Thermal correction to Gibbs Free Energy 0.269328 Eh
Sum of electronic and zero-point Energies -955.122319 Eh
Sum of electronic and thermal Energies -955.102199 Eh
Sum of electronic and thermal Enthalpies -955.101255 Eh
Sum of electronic and thermal Free Energies -955.171087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8266 5.4323 0.5911 5.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1576 -136.2962 -131.7035 -10.2925 -4.5974 -3.1891

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