GENERAL INFO

Title: 000296766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189498
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: -858.708235109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5105 2.3507 1.4731 2.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7940 -105.5259 -107.7238 -4.1213 2.5893 -4.5655

JOB |

Energies

Energy Value Units
SCF Done: -858.708235644 Eh
Zero-point correction 0.245489 Eh
Thermal correction to Energy 0.261763 Eh
Thermal correction to Enthalpy 0.262707 Eh
Thermal correction to Gibbs Free Energy 0.198617 Eh
Sum of electronic and zero-point Energies -858.462747 Eh
Sum of electronic and thermal Energies -858.446473 Eh
Sum of electronic and thermal Enthalpies -858.445528 Eh
Sum of electronic and thermal Free Energies -858.509618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1810 2.2171 -1.7344 2.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9961 -105.2495 -108.5347 3.3353 2.8333 3.8652

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