GENERAL INFO

Title: 000093473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65162
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: -902.468150695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4699 1.5232 2.4369 5.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6729 -125.7254 -133.6531 -1.0911 -31.1182 0.7707

JOB |

Energies

Energy Value Units
SCF Done: -902.468160561 Eh
Zero-point correction 0.341483 Eh
Thermal correction to Energy 0.364011 Eh
Thermal correction to Enthalpy 0.364955 Eh
Thermal correction to Gibbs Free Energy 0.285464 Eh
Sum of electronic and zero-point Energies -902.126677 Eh
Sum of electronic and thermal Energies -902.104150 Eh
Sum of electronic and thermal Enthalpies -902.103206 Eh
Sum of electronic and thermal Free Energies -902.182697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0034 -1.7486 0.3798 5.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1949 -120.5229 -128.2290 26.1463 9.2383 -3.7731

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