GENERAL INFO

Title: 000195499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 3
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: -976.466057954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2708 0.5640 1.0052 5.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1914 -114.4148 -132.0746 9.9868 -2.5342 -0.7573

JOB |

Energies

Energy Value Units
SCF Done: -976.466060845 Eh
Zero-point correction 0.331176 Eh
Thermal correction to Energy 0.350258 Eh
Thermal correction to Enthalpy 0.351203 Eh
Thermal correction to Gibbs Free Energy 0.285323 Eh
Sum of electronic and zero-point Energies -976.134885 Eh
Sum of electronic and thermal Energies -976.115802 Eh
Sum of electronic and thermal Enthalpies -976.114858 Eh
Sum of electronic and thermal Free Energies -976.180738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2497 0.6067 1.0878 5.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8039 -114.5941 -132.0926 10.1783 -2.3231 -0.9380

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