GENERAL INFO

Title: 000199255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -979.186608009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2288 0.5278 1.3156 14.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9521 -89.4295 -120.8596 -14.1423 -0.3974 -4.8540

JOB |

Energies

Energy Value Units
SCF Done: -979.186594000 Eh
Zero-point correction 0.390341 Eh
Thermal correction to Energy 0.410325 Eh
Thermal correction to Enthalpy 0.411270 Eh
Thermal correction to Gibbs Free Energy 0.344187 Eh
Sum of electronic and zero-point Energies -978.796253 Eh
Sum of electronic and thermal Energies -978.776269 Eh
Sum of electronic and thermal Enthalpies -978.775324 Eh
Sum of electronic and thermal Free Energies -978.842407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8123 1.9624 -1.1817 14.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7948 -92.2544 -120.9532 13.3463 -0.3788 4.9467

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