GENERAL INFO

Title: 000211258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO5
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: -934.093884625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1244 -3.5917 1.2648 3.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1784 -99.4135 -116.0738 -8.8667 5.2579 0.4139

JOB |

Energies

Energy Value Units
SCF Done: -934.093883778 Eh
Zero-point correction 0.260336 Eh
Thermal correction to Energy 0.279547 Eh
Thermal correction to Enthalpy 0.280491 Eh
Thermal correction to Gibbs Free Energy 0.211293 Eh
Sum of electronic and zero-point Energies -933.833548 Eh
Sum of electronic and thermal Energies -933.814337 Eh
Sum of electronic and thermal Enthalpies -933.813392 Eh
Sum of electronic and thermal Free Energies -933.882590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9154 -3.8583 0.1947 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4325 -100.0665 -114.5548 -10.1309 2.6556 4.8001

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