GENERAL INFO

Title: 000181818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105933
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: -858.736506151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5460 -0.1636 -2.5085 2.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9283 -109.3196 -110.1873 4.3228 -3.0300 -8.8355

JOB |

Energies

Energy Value Units
SCF Done: -858.736546276 Eh
Zero-point correction 0.247082 Eh
Thermal correction to Energy 0.262987 Eh
Thermal correction to Enthalpy 0.263931 Eh
Thermal correction to Gibbs Free Energy 0.201850 Eh
Sum of electronic and zero-point Energies -858.489465 Eh
Sum of electronic and thermal Energies -858.473559 Eh
Sum of electronic and thermal Enthalpies -858.472615 Eh
Sum of electronic and thermal Free Energies -858.534696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3348 -2.3308 -1.2220 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7370 -103.5737 -115.6975 3.4925 -3.4208 -5.1577

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