GENERAL INFO

Title: 000245791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
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: -858.705496941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6755 -0.2379 -1.2621 2.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8448 -121.6075 -105.6293 -0.3797 -7.4142 -2.9382

JOB |

Energies

Energy Value Units
SCF Done: -858.705502984 Eh
Zero-point correction 0.246402 Eh
Thermal correction to Energy 0.261365 Eh
Thermal correction to Enthalpy 0.262309 Eh
Thermal correction to Gibbs Free Energy 0.203953 Eh
Sum of electronic and zero-point Energies -858.459101 Eh
Sum of electronic and thermal Energies -858.444138 Eh
Sum of electronic and thermal Enthalpies -858.443194 Eh
Sum of electronic and thermal Free Energies -858.501550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6730 0.5225 1.1774 2.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9452 -113.1516 -114.0124 -3.5765 -6.6526 8.4328

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