GENERAL INFO

Title: 000131451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75199
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: -862.300149539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2478 -8.0102 -0.5932 8.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8406 -121.8786 -115.8718 3.8195 0.3897 -1.0232

JOB |

Energies

Energy Value Units
SCF Done: -862.300186046 Eh
Zero-point correction 0.311187 Eh
Thermal correction to Energy 0.330495 Eh
Thermal correction to Enthalpy 0.331439 Eh
Thermal correction to Gibbs Free Energy 0.262464 Eh
Sum of electronic and zero-point Energies -861.988999 Eh
Sum of electronic and thermal Energies -861.969691 Eh
Sum of electronic and thermal Enthalpies -861.968747 Eh
Sum of electronic and thermal Free Energies -862.037722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0281 -8.0354 0.6686 8.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1926 -123.2219 -115.8010 -4.2527 -0.0855 0.6281

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