GENERAL INFO

Title: 000279739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.868353268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2123 3.3541 0.1231 7.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3230 -109.8073 -103.8614 15.9577 -2.0442 4.2296

JOB |

Energies

Energy Value Units
SCF Done: -858.868364020 Eh
Zero-point correction 0.260602 Eh
Thermal correction to Energy 0.276739 Eh
Thermal correction to Enthalpy 0.277684 Eh
Thermal correction to Gibbs Free Energy 0.215345 Eh
Sum of electronic and zero-point Energies -858.607762 Eh
Sum of electronic and thermal Energies -858.591625 Eh
Sum of electronic and thermal Enthalpies -858.590680 Eh
Sum of electronic and thermal Free Energies -858.653019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2283 3.3256 0.0790 7.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7503 -109.9137 -103.8926 -15.9558 -1.2359 -4.0385

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