GENERAL INFO

Title: 000003158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -865.382951628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2508 0.4907 -0.2619 2.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7470 -115.0509 -119.2885 1.8541 -1.9303 -3.4893

JOB |

Energies

Energy Value Units
SCF Done: -865.382956740 Eh
Zero-point correction 0.349056 Eh
Thermal correction to Energy 0.368221 Eh
Thermal correction to Enthalpy 0.369165 Eh
Thermal correction to Gibbs Free Energy 0.300700 Eh
Sum of electronic and zero-point Energies -865.033901 Eh
Sum of electronic and thermal Energies -865.014735 Eh
Sum of electronic and thermal Enthalpies -865.013791 Eh
Sum of electronic and thermal Free Energies -865.082257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2969 -0.2120 -0.2356 2.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9696 -115.3138 -119.6482 2.8269 2.2490 2.9732

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