GENERAL INFO

Title: 000195295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118654
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: -865.661369245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1760 1.2797 0.5069 1.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8735 -108.6171 -123.5077 -1.3731 -0.5840 5.4269

JOB |

Energies

Energy Value Units
SCF Done: -865.661389807 Eh
Zero-point correction 0.366401 Eh
Thermal correction to Energy 0.385240 Eh
Thermal correction to Enthalpy 0.386184 Eh
Thermal correction to Gibbs Free Energy 0.319625 Eh
Sum of electronic and zero-point Energies -865.294989 Eh
Sum of electronic and thermal Energies -865.276150 Eh
Sum of electronic and thermal Enthalpies -865.275206 Eh
Sum of electronic and thermal Free Energies -865.341765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2415 1.2472 -0.5577 1.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9481 -109.2315 -123.0656 1.0142 -0.3239 -5.9539

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