GENERAL INFO

Title: 000116794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 1
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: -827.379836326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5611 2.7045 0.6764 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0664 -112.5602 -119.6905 -13.8113 -7.9826 -0.1843

JOB |

Energies

Energy Value Units
SCF Done: -827.379688922 Eh
Zero-point correction 0.345392 Eh
Thermal correction to Energy 0.363502 Eh
Thermal correction to Enthalpy 0.364446 Eh
Thermal correction to Gibbs Free Energy 0.297139 Eh
Sum of electronic and zero-point Energies -827.034297 Eh
Sum of electronic and thermal Energies -827.016187 Eh
Sum of electronic and thermal Enthalpies -827.015243 Eh
Sum of electronic and thermal Free Energies -827.082550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5819 -2.7608 0.2925 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4574 -113.3668 -119.5662 -14.7700 5.9046 1.2142

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