GENERAL INFO

Title: 000195474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 1
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: -712.024363647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5918 6.6749 -0.0345 7.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0604 -109.1373 -105.1172 4.9838 -0.0681 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -712.024353274 Eh
Zero-point correction 0.304158 Eh
Thermal correction to Energy 0.320062 Eh
Thermal correction to Enthalpy 0.321006 Eh
Thermal correction to Gibbs Free Energy 0.260985 Eh
Sum of electronic and zero-point Energies -711.720195 Eh
Sum of electronic and thermal Energies -711.704292 Eh
Sum of electronic and thermal Enthalpies -711.703347 Eh
Sum of electronic and thermal Free Energies -711.763369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6567 -6.6495 0.0197 7.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0312 -109.5724 -105.1172 -6.3764 0.0216 0.0221

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