GENERAL INFO

Title: 000039086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -862.320220612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3105 -0.4238 0.2479 1.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3973 -115.4110 -128.6971 -9.6202 31.2846 3.7612

JOB |

Energies

Energy Value Units
SCF Done: -862.320159489 Eh
Zero-point correction 0.312501 Eh
Thermal correction to Energy 0.330527 Eh
Thermal correction to Enthalpy 0.331472 Eh
Thermal correction to Gibbs Free Energy 0.262946 Eh
Sum of electronic and zero-point Energies -862.007658 Eh
Sum of electronic and thermal Energies -861.989632 Eh
Sum of electronic and thermal Enthalpies -861.988688 Eh
Sum of electronic and thermal Free Energies -862.057213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3673 0.1314 0.2697 1.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7233 -120.7371 -113.5265 33.4692 4.0808 1.8691

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