GENERAL INFO

Title: 000037617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 3
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: -858.746359382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9601 -0.1621 0.0247 3.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8657 -107.0044 -108.4784 15.0661 -12.5496 -7.7226

JOB |

Energies

Energy Value Units
SCF Done: -858.746389668 Eh
Zero-point correction 0.244927 Eh
Thermal correction to Energy 0.261772 Eh
Thermal correction to Enthalpy 0.262717 Eh
Thermal correction to Gibbs Free Energy 0.197925 Eh
Sum of electronic and zero-point Energies -858.501463 Eh
Sum of electronic and thermal Energies -858.484617 Eh
Sum of electronic and thermal Enthalpies -858.483673 Eh
Sum of electronic and thermal Free Energies -858.548464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9625 0.0277 0.0213 3.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4324 -98.9075 -115.4750 19.2609 0.0556 -0.0310

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