GENERAL INFO

Title: 000057064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36124
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: -865.644017283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0901 -1.4608 -0.7028 1.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1960 -124.9465 -117.6731 -1.0482 -3.3160 -4.9446

JOB |

Energies

Energy Value Units
SCF Done: -865.643967955 Eh
Zero-point correction 0.366500 Eh
Thermal correction to Energy 0.385338 Eh
Thermal correction to Enthalpy 0.386282 Eh
Thermal correction to Gibbs Free Energy 0.318166 Eh
Sum of electronic and zero-point Energies -865.277468 Eh
Sum of electronic and thermal Energies -865.258630 Eh
Sum of electronic and thermal Enthalpies -865.257685 Eh
Sum of electronic and thermal Free Energies -865.325801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0698 1.3854 0.8438 1.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2496 -123.8772 -118.6774 1.1349 3.6820 -5.5320

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