GENERAL INFO

Title: 000155416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96075
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: -858.621541072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2204 1.8851 0.0488 9.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2464 -102.0289 -115.7276 5.1058 0.1467 0.0633

JOB |

Energies

Energy Value Units
SCF Done: -858.621540495 Eh
Zero-point correction 0.243904 Eh
Thermal correction to Energy 0.260654 Eh
Thermal correction to Enthalpy 0.261598 Eh
Thermal correction to Gibbs Free Energy 0.197390 Eh
Sum of electronic and zero-point Energies -858.377637 Eh
Sum of electronic and thermal Energies -858.360887 Eh
Sum of electronic and thermal Enthalpies -858.359943 Eh
Sum of electronic and thermal Free Energies -858.424150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2218 1.8787 0.0005 9.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9992 -101.9396 -115.7272 -4.9633 0.0058 0.0072

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