GENERAL INFO

Title: 000107506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 5
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: -932.928363220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9482 -2.9614 0.3421 4.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0589 -116.8271 -103.8578 -18.5191 -2.9303 -8.2514

JOB |

Energies

Energy Value Units
SCF Done: -932.928273294 Eh
Zero-point correction 0.242194 Eh
Thermal correction to Energy 0.258698 Eh
Thermal correction to Enthalpy 0.259642 Eh
Thermal correction to Gibbs Free Energy 0.195014 Eh
Sum of electronic and zero-point Energies -932.686080 Eh
Sum of electronic and thermal Energies -932.669575 Eh
Sum of electronic and thermal Enthalpies -932.668631 Eh
Sum of electronic and thermal Free Energies -932.733259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9132 -2.9253 0.7756 4.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7068 -119.4128 -101.8661 -18.5530 -0.0419 -5.8792

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