GENERAL INFO

Title: 000048275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30531
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: -902.505427368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1139 -0.0438 1.3019 2.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4709 -116.0878 -119.6598 0.6552 -2.6514 -2.0412

JOB |

Energies

Energy Value Units
SCF Done: -902.505441436 Eh
Zero-point correction 0.346294 Eh
Thermal correction to Energy 0.366687 Eh
Thermal correction to Enthalpy 0.367631 Eh
Thermal correction to Gibbs Free Energy 0.293322 Eh
Sum of electronic and zero-point Energies -902.159148 Eh
Sum of electronic and thermal Energies -902.138754 Eh
Sum of electronic and thermal Enthalpies -902.137810 Eh
Sum of electronic and thermal Free Energies -902.212119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0157 0.5858 -1.3254 2.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6824 -115.1418 -120.0745 -0.7346 -1.8933 2.6404

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