GENERAL INFO

Title: 000059323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37768
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: -940.792979763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2165 -3.9126 2.2550 4.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7844 -122.2946 -124.7238 -13.9864 2.7613 -0.7317

JOB |

Energies

Energy Value Units
SCF Done: -940.792971041 Eh
Zero-point correction 0.366803 Eh
Thermal correction to Energy 0.388251 Eh
Thermal correction to Enthalpy 0.389195 Eh
Thermal correction to Gibbs Free Energy 0.314714 Eh
Sum of electronic and zero-point Energies -940.426168 Eh
Sum of electronic and thermal Energies -940.404720 Eh
Sum of electronic and thermal Enthalpies -940.403776 Eh
Sum of electronic and thermal Free Energies -940.478257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1240 4.0675 1.9698 4.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8560 -123.8435 -124.3657 -13.6154 -2.2082 1.0975

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