GENERAL INFO

Title: 000161391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -881.427961797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4398 1.1159 -0.7996 1.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2644 -113.1761 -124.5375 -3.8010 0.1401 -2.2460

JOB |

Energies

Energy Value Units
SCF Done: -881.427973765 Eh
Zero-point correction 0.338821 Eh
Thermal correction to Energy 0.356149 Eh
Thermal correction to Enthalpy 0.357093 Eh
Thermal correction to Gibbs Free Energy 0.293908 Eh
Sum of electronic and zero-point Energies -881.089153 Eh
Sum of electronic and thermal Energies -881.071825 Eh
Sum of electronic and thermal Enthalpies -881.070880 Eh
Sum of electronic and thermal Free Energies -881.134066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4793 1.0995 -0.8000 1.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6704 -112.9333 -124.5595 -3.8034 -0.2992 -1.9530

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