GENERAL INFO

Title: 000209662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122822
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: -865.668304220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3352 0.5086 1.5430 2.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8664 -121.1418 -112.3299 -8.1079 -2.1437 -4.0160

JOB |

Energies

Energy Value Units
SCF Done: -865.668234337 Eh
Zero-point correction 0.366144 Eh
Thermal correction to Energy 0.384772 Eh
Thermal correction to Enthalpy 0.385716 Eh
Thermal correction to Gibbs Free Energy 0.318801 Eh
Sum of electronic and zero-point Energies -865.302090 Eh
Sum of electronic and thermal Energies -865.283462 Eh
Sum of electronic and thermal Enthalpies -865.282518 Eh
Sum of electronic and thermal Free Energies -865.349433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3267 -0.2698 -1.6086 2.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0574 -119.7697 -113.8042 7.5794 3.5513 -5.1410

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