GENERAL INFO

Title: 000242669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3
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: -862.304348426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1992 2.1368 0.0252 2.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5950 -104.0284 -117.0128 -2.7710 -7.3296 3.4776

JOB |

Energies

Energy Value Units
SCF Done: -862.304329634 Eh
Zero-point correction 0.314571 Eh
Thermal correction to Energy 0.331789 Eh
Thermal correction to Enthalpy 0.332733 Eh
Thermal correction to Gibbs Free Energy 0.268901 Eh
Sum of electronic and zero-point Energies -861.989758 Eh
Sum of electronic and thermal Energies -861.972541 Eh
Sum of electronic and thermal Enthalpies -861.971597 Eh
Sum of electronic and thermal Free Energies -862.035429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2256 -2.1208 0.0690 2.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3016 -104.3343 -116.9143 -2.7377 7.3901 -3.6832

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