GENERAL INFO

Title: 000179196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -957.825724724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7291 1.6682 -3.1338 4.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8246 -112.4869 -135.3000 1.5099 -10.1906 -5.3456

JOB |

Energies

Energy Value Units
SCF Done: -957.825708737 Eh
Zero-point correction 0.362272 Eh
Thermal correction to Energy 0.384194 Eh
Thermal correction to Enthalpy 0.385139 Eh
Thermal correction to Gibbs Free Energy 0.308573 Eh
Sum of electronic and zero-point Energies -957.463437 Eh
Sum of electronic and thermal Energies -957.441514 Eh
Sum of electronic and thermal Enthalpies -957.440570 Eh
Sum of electronic and thermal Free Energies -957.517136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6948 -1.5789 -3.2089 4.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0221 -112.9871 -134.8715 0.5514 9.4597 6.4034

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