GENERAL INFO

Title: 000203344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -789.289127979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2531 -2.1130 0.8686 2.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9834 -118.6845 -104.7477 -3.9900 0.0064 3.7045

JOB |

Energies

Energy Value Units
SCF Done: -789.289129016 Eh
Zero-point correction 0.336931 Eh
Thermal correction to Energy 0.355537 Eh
Thermal correction to Enthalpy 0.356481 Eh
Thermal correction to Gibbs Free Energy 0.289479 Eh
Sum of electronic and zero-point Energies -788.952198 Eh
Sum of electronic and thermal Energies -788.933592 Eh
Sum of electronic and thermal Enthalpies -788.932648 Eh
Sum of electronic and thermal Free Energies -788.999650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2841 2.1366 -0.7991 2.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9523 -118.4400 -104.5472 3.8507 0.2037 3.1144

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