GENERAL INFO

Title: 000255481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156498
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: -858.915405803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6199 -2.9800 1.4675 3.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2761 -105.6746 -106.6795 15.3727 -12.7122 1.3324

JOB |

Energies

Energy Value Units
SCF Done: -858.915364463 Eh
Zero-point correction 0.259426 Eh
Thermal correction to Energy 0.277333 Eh
Thermal correction to Enthalpy 0.278277 Eh
Thermal correction to Gibbs Free Energy 0.213205 Eh
Sum of electronic and zero-point Energies -858.655939 Eh
Sum of electronic and thermal Energies -858.638032 Eh
Sum of electronic and thermal Enthalpies -858.637087 Eh
Sum of electronic and thermal Free Energies -858.702160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1329 -3.0180 -0.0397 3.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2211 -99.1814 -105.7174 21.9177 -1.6797 3.2299

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