GENERAL INFO

Title: 000230212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.208040828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1718 -0.0918 -0.3939 1.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2284 -108.6650 -121.0602 -1.0634 2.4523 4.4076

JOB |

Energies

Energy Value Units
SCF Done: -863.208067670 Eh
Zero-point correction 0.316019 Eh
Thermal correction to Energy 0.335810 Eh
Thermal correction to Enthalpy 0.336755 Eh
Thermal correction to Gibbs Free Energy 0.266826 Eh
Sum of electronic and zero-point Energies -862.892049 Eh
Sum of electronic and thermal Energies -862.872257 Eh
Sum of electronic and thermal Enthalpies -862.871313 Eh
Sum of electronic and thermal Free Energies -862.941242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1696 0.1289 0.3885 1.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7694 -107.9105 -121.7838 0.8878 -2.5945 3.0648

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