GENERAL INFO

Title: 000182652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -902.469528951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0493 3.1440 2.6793 5.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4680 -124.3514 -138.2878 -12.6866 -17.7994 -7.0443

JOB |

Energies

Energy Value Units
SCF Done: -902.469513865 Eh
Zero-point correction 0.341816 Eh
Thermal correction to Energy 0.363291 Eh
Thermal correction to Enthalpy 0.364235 Eh
Thermal correction to Gibbs Free Energy 0.289552 Eh
Sum of electronic and zero-point Energies -902.127698 Eh
Sum of electronic and thermal Energies -902.106223 Eh
Sum of electronic and thermal Enthalpies -902.105279 Eh
Sum of electronic and thermal Free Energies -902.179962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2755 -2.4646 -1.4204 5.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9217 -124.7363 -121.1249 -21.2031 -2.6998 3.7863

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