GENERAL INFO

Title: 000150422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -940.567265621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0205 -3.3340 0.4805 3.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0525 -129.4867 -136.4848 -19.1654 -3.2533 3.9712

JOB |

Energies

Energy Value Units
SCF Done: -940.567238605 Eh
Zero-point correction 0.354092 Eh
Thermal correction to Energy 0.374274 Eh
Thermal correction to Enthalpy 0.375218 Eh
Thermal correction to Gibbs Free Energy 0.304528 Eh
Sum of electronic and zero-point Energies -940.213146 Eh
Sum of electronic and thermal Energies -940.192965 Eh
Sum of electronic and thermal Enthalpies -940.192021 Eh
Sum of electronic and thermal Free Energies -940.262711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2176 3.2840 0.7192 3.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8002 -126.7097 -137.1272 -19.4839 0.5566 -2.4821

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