GENERAL INFO

Title: 000241646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3
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: -976.470370060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5292 -0.5473 -0.5809 1.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3179 -116.8711 -121.8352 0.1152 7.1313 -0.9415

JOB |

Energies

Energy Value Units
SCF Done: -976.470368477 Eh
Zero-point correction 0.331088 Eh
Thermal correction to Energy 0.350790 Eh
Thermal correction to Enthalpy 0.351734 Eh
Thermal correction to Gibbs Free Energy 0.282377 Eh
Sum of electronic and zero-point Energies -976.139280 Eh
Sum of electronic and thermal Energies -976.119579 Eh
Sum of electronic and thermal Enthalpies -976.118635 Eh
Sum of electronic and thermal Free Energies -976.187992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5620 -0.4711 0.5609 1.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9958 -116.8074 -122.0273 -0.7095 7.1125 1.2545

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