GENERAL INFO

Title: 000179712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1009.05052186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0983 -4.2346 2.3139 4.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3604 -110.9074 -122.0487 -11.2819 0.8507 -7.2547

JOB |

Energies

Energy Value Units
SCF Done: -1009.05055412 Eh
Zero-point correction 0.252779 Eh
Thermal correction to Energy 0.271814 Eh
Thermal correction to Enthalpy 0.272759 Eh
Thermal correction to Gibbs Free Energy 0.203689 Eh
Sum of electronic and zero-point Energies -1008.797775 Eh
Sum of electronic and thermal Energies -1008.778740 Eh
Sum of electronic and thermal Enthalpies -1008.777796 Eh
Sum of electronic and thermal Free Energies -1008.846865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1005 4.8232 0.1360 4.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0313 -107.9381 -126.1472 10.7601 0.3778 -0.9948

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