GENERAL INFO

Title: 000168363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1089.62756933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1863 -2.8567 -1.5238 3.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0307 -116.8615 -144.1419 -4.8782 -9.5321 -6.1626

JOB |

Energies

Energy Value Units
SCF Done: -1089.62754018 Eh
Zero-point correction 0.341861 Eh
Thermal correction to Energy 0.362527 Eh
Thermal correction to Enthalpy 0.363471 Eh
Thermal correction to Gibbs Free Energy 0.293199 Eh
Sum of electronic and zero-point Energies -1089.285679 Eh
Sum of electronic and thermal Energies -1089.265013 Eh
Sum of electronic and thermal Enthalpies -1089.264069 Eh
Sum of electronic and thermal Free Energies -1089.334342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1117 -2.9295 1.4394 3.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0110 -116.6908 -144.3791 4.5162 -9.1155 6.4411

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