GENERAL INFO

Title: 000064458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -903.734337456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3087 -0.4957 0.1631 1.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3178 -134.8114 -125.7393 8.0596 -1.9985 0.8651

JOB |

Energies

Energy Value Units
SCF Done: -903.734154044 Eh
Zero-point correction 0.375042 Eh
Thermal correction to Energy 0.391917 Eh
Thermal correction to Enthalpy 0.392862 Eh
Thermal correction to Gibbs Free Energy 0.329666 Eh
Sum of electronic and zero-point Energies -903.359112 Eh
Sum of electronic and thermal Energies -903.342237 Eh
Sum of electronic and thermal Enthalpies -903.341292 Eh
Sum of electronic and thermal Free Energies -903.404488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3121 0.5004 -0.1102 1.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7703 -134.7686 -125.6652 -8.4883 1.0913 -0.1346

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