GENERAL INFO

Title: 000224415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO5
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: -972.143286468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9564 2.8746 -2.2354 6.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4083 -112.8667 -116.8966 -16.1201 -2.0607 4.6023

JOB |

Energies

Energy Value Units
SCF Done: -972.143267462 Eh
Zero-point correction 0.269142 Eh
Thermal correction to Energy 0.288815 Eh
Thermal correction to Enthalpy 0.289759 Eh
Thermal correction to Gibbs Free Energy 0.218855 Eh
Sum of electronic and zero-point Energies -971.874126 Eh
Sum of electronic and thermal Energies -971.854453 Eh
Sum of electronic and thermal Enthalpies -971.853509 Eh
Sum of electronic and thermal Free Energies -971.924413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2092 -2.2822 -2.3421 6.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9950 -114.2393 -118.8041 -14.6239 3.0589 -4.8463

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