GENERAL INFO

Title: 000193082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116234
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: -789.294313219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1044 2.6225 -0.2866 2.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4409 -117.9095 -106.9240 -3.2353 15.2546 7.5191

JOB |

Energies

Energy Value Units
SCF Done: -789.294355454 Eh
Zero-point correction 0.336539 Eh
Thermal correction to Energy 0.355316 Eh
Thermal correction to Enthalpy 0.356260 Eh
Thermal correction to Gibbs Free Energy 0.288204 Eh
Sum of electronic and zero-point Energies -788.957816 Eh
Sum of electronic and thermal Energies -788.939039 Eh
Sum of electronic and thermal Enthalpies -788.938095 Eh
Sum of electronic and thermal Free Energies -789.006152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2802 -2.5932 0.4118 2.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0872 -117.7301 -108.8001 1.3379 -14.7478 8.9762

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