GENERAL INFO

Title: 000202105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -865.620435059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5822 -0.2244 3.4415 5.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7251 -116.0752 -121.3633 0.7857 0.4662 2.7318

JOB |

Energies

Energy Value Units
SCF Done: -865.620485526 Eh
Zero-point correction 0.359097 Eh
Thermal correction to Energy 0.381239 Eh
Thermal correction to Enthalpy 0.382184 Eh
Thermal correction to Gibbs Free Energy 0.306467 Eh
Sum of electronic and zero-point Energies -865.261389 Eh
Sum of electronic and thermal Energies -865.239246 Eh
Sum of electronic and thermal Enthalpies -865.238302 Eh
Sum of electronic and thermal Free Energies -865.314018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6779 -1.0371 3.1508 5.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2937 -114.8027 -122.7481 1.4728 0.3230 -0.0699

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