GENERAL INFO

Title: 000265748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3
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: -861.134920025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9843 -1.0818 -0.6646 6.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7425 -109.9331 -112.7572 -16.0187 -8.7705 -7.7403

JOB |

Energies

Energy Value Units
SCF Done: -861.134972036 Eh
Zero-point correction 0.290159 Eh
Thermal correction to Energy 0.308413 Eh
Thermal correction to Enthalpy 0.309358 Eh
Thermal correction to Gibbs Free Energy 0.242243 Eh
Sum of electronic and zero-point Energies -860.844813 Eh
Sum of electronic and thermal Energies -860.826559 Eh
Sum of electronic and thermal Enthalpies -860.825614 Eh
Sum of electronic and thermal Free Energies -860.892729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0574 3.3893 -0.5993 6.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4330 -122.8525 -112.8129 -13.8931 5.3519 10.4826

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