GENERAL INFO

Title: 000257907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO5
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: -1008.89537000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5034 -0.3710 -0.1687 7.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3405 -120.0035 -122.8508 -17.9808 -4.5355 1.9537

JOB |

Energies

Energy Value Units
SCF Done: -1008.89534606 Eh
Zero-point correction 0.250688 Eh
Thermal correction to Energy 0.270042 Eh
Thermal correction to Enthalpy 0.270986 Eh
Thermal correction to Gibbs Free Energy 0.201198 Eh
Sum of electronic and zero-point Energies -1008.644658 Eh
Sum of electronic and thermal Energies -1008.625304 Eh
Sum of electronic and thermal Enthalpies -1008.624360 Eh
Sum of electronic and thermal Free Energies -1008.694148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3153 1.6676 -0.4213 7.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1170 -114.2236 -123.4854 16.1214 4.9973 1.5426

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