GENERAL INFO

Title: 000142972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75969
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: -957.821273115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6550 5.8727 -1.3626 6.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9031 -134.0053 -135.6430 -4.4004 -20.0047 -1.6513

JOB |

Energies

Energy Value Units
SCF Done: -957.821224398 Eh
Zero-point correction 0.367721 Eh
Thermal correction to Energy 0.387440 Eh
Thermal correction to Enthalpy 0.388384 Eh
Thermal correction to Gibbs Free Energy 0.317718 Eh
Sum of electronic and zero-point Energies -957.453504 Eh
Sum of electronic and thermal Energies -957.433784 Eh
Sum of electronic and thermal Enthalpies -957.432840 Eh
Sum of electronic and thermal Free Energies -957.503506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7275 -3.0456 -5.1925 6.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6279 -138.1489 -135.1565 -16.8586 11.1302 -0.8474

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