GENERAL INFO

Title: 000183656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 4
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: -1050.38553668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6764 -1.8271 7.1372 7.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5264 -136.1788 -129.6911 -0.5381 -0.5608 -1.8341

JOB |

Energies

Energy Value Units
SCF Done: -1050.38546884 Eh
Zero-point correction 0.310134 Eh
Thermal correction to Energy 0.331101 Eh
Thermal correction to Enthalpy 0.332046 Eh
Thermal correction to Gibbs Free Energy 0.258925 Eh
Sum of electronic and zero-point Energies -1050.075335 Eh
Sum of electronic and thermal Energies -1050.054368 Eh
Sum of electronic and thermal Enthalpies -1050.053423 Eh
Sum of electronic and thermal Free Energies -1050.126544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3403 5.9811 4.4934 7.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8525 -131.0745 -135.7775 3.1243 -2.0211 2.5132

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