GENERAL INFO

Title: 000261618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169041
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: -862.302686562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1854 2.5108 -0.0011 2.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8493 -116.8875 -113.6171 11.7657 -2.9520 2.3797

JOB |

Energies

Energy Value Units
SCF Done: -862.302649935 Eh
Zero-point correction 0.314368 Eh
Thermal correction to Energy 0.331511 Eh
Thermal correction to Enthalpy 0.332455 Eh
Thermal correction to Gibbs Free Energy 0.268158 Eh
Sum of electronic and zero-point Energies -861.988282 Eh
Sum of electronic and thermal Energies -861.971139 Eh
Sum of electronic and thermal Enthalpies -861.970195 Eh
Sum of electronic and thermal Free Energies -862.034492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2073 2.5034 0.1706 2.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1798 -116.8951 -113.2647 12.6422 -2.5870 1.9043

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