GENERAL INFO

Title: 000002064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -935.067323707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5896 0.9687 -3.2633 8.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9686 -113.7527 -115.0231 10.9856 2.0202 -0.9909

JOB |

Energies

Energy Value Units
SCF Done: -935.067325642 Eh
Zero-point correction 0.270198 Eh
Thermal correction to Energy 0.289522 Eh
Thermal correction to Enthalpy 0.290467 Eh
Thermal correction to Gibbs Free Energy 0.218920 Eh
Sum of electronic and zero-point Energies -934.797127 Eh
Sum of electronic and thermal Energies -934.777803 Eh
Sum of electronic and thermal Enthalpies -934.776859 Eh
Sum of electronic and thermal Free Energies -934.848406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5717 0.9438 -3.3117 8.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2958 -113.7374 -115.1606 11.1035 1.7771 -1.0469

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