GENERAL INFO

Title: 000140216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73871
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: -976.404205967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7952 -2.2514 0.2180 4.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9964 -123.9734 -131.9009 19.4883 4.9335 -0.0362

JOB |

Energies

Energy Value Units
SCF Done: -976.404211185 Eh
Zero-point correction 0.327810 Eh
Thermal correction to Energy 0.348794 Eh
Thermal correction to Enthalpy 0.349738 Eh
Thermal correction to Gibbs Free Energy 0.273380 Eh
Sum of electronic and zero-point Energies -976.076401 Eh
Sum of electronic and thermal Energies -976.055417 Eh
Sum of electronic and thermal Enthalpies -976.054473 Eh
Sum of electronic and thermal Free Energies -976.130831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8189 -2.2108 0.2194 4.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4122 -124.5347 -131.8661 19.9482 4.5657 -0.0414

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