GENERAL INFO

Title: 000243927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147336
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: -1008.92435265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4597 4.0345 -1.8277 4.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9125 -104.1133 -126.8258 0.3607 4.6800 0.9278

JOB |

Energies

Energy Value Units
SCF Done: -1008.92433830 Eh
Zero-point correction 0.250890 Eh
Thermal correction to Energy 0.270128 Eh
Thermal correction to Enthalpy 0.271072 Eh
Thermal correction to Gibbs Free Energy 0.200831 Eh
Sum of electronic and zero-point Energies -1008.673449 Eh
Sum of electronic and thermal Energies -1008.654210 Eh
Sum of electronic and thermal Enthalpies -1008.653266 Eh
Sum of electronic and thermal Free Energies -1008.723507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4243 3.9914 -1.9466 4.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7872 -104.0586 -127.1019 0.5577 4.6492 0.5307

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