GENERAL INFO

Title: 000188550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 3
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: -940.801676765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7591 0.4908 -0.4306 1.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3506 -116.6571 -132.6895 3.9913 1.5098 11.3462

JOB |

Energies

Energy Value Units
SCF Done: -940.801677112 Eh
Zero-point correction 0.364407 Eh
Thermal correction to Energy 0.387835 Eh
Thermal correction to Enthalpy 0.388779 Eh
Thermal correction to Gibbs Free Energy 0.310090 Eh
Sum of electronic and zero-point Energies -940.437270 Eh
Sum of electronic and thermal Energies -940.413842 Eh
Sum of electronic and thermal Enthalpies -940.412898 Eh
Sum of electronic and thermal Free Energies -940.491587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7855 -0.3366 -0.4673 1.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4789 -116.4442 -133.4972 2.8714 -1.7273 -10.5851

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