GENERAL INFO

Title: 000071394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46378
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: -865.612153595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6180 0.9338 0.8254 2.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3988 -121.1174 -114.3942 3.5619 1.7713 -4.5315

JOB |

Energies

Energy Value Units
SCF Done: -865.612116631 Eh
Zero-point correction 0.362718 Eh
Thermal correction to Energy 0.382833 Eh
Thermal correction to Enthalpy 0.383777 Eh
Thermal correction to Gibbs Free Energy 0.314667 Eh
Sum of electronic and zero-point Energies -865.249399 Eh
Sum of electronic and thermal Energies -865.229284 Eh
Sum of electronic and thermal Enthalpies -865.228340 Eh
Sum of electronic and thermal Free Energies -865.297450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4805 0.8614 1.2305 2.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5142 -118.4529 -117.7274 1.7802 1.7282 -5.9740

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