GENERAL INFO

Title: 000293699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190352
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: -862.298885291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3172 -1.6143 -0.6615 1.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9709 -105.6820 -113.0165 7.5683 -3.5937 -2.7352

JOB |

Energies

Energy Value Units
SCF Done: -862.298891647 Eh
Zero-point correction 0.311396 Eh
Thermal correction to Energy 0.329994 Eh
Thermal correction to Enthalpy 0.330938 Eh
Thermal correction to Gibbs Free Energy 0.261248 Eh
Sum of electronic and zero-point Energies -861.987496 Eh
Sum of electronic and thermal Energies -861.968898 Eh
Sum of electronic and thermal Enthalpies -861.967953 Eh
Sum of electronic and thermal Free Energies -862.037644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2013 1.5855 -0.7684 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3724 -104.2375 -113.7643 8.0848 1.9305 1.8819

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