GENERAL INFO

Title: 000037621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -819.484088302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1078 -0.4575 0.6078 5.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7966 -102.0981 -99.2649 -9.0898 9.8851 -8.4982

JOB |

Energies

Energy Value Units
SCF Done: -819.484114079 Eh
Zero-point correction 0.217330 Eh
Thermal correction to Energy 0.232577 Eh
Thermal correction to Enthalpy 0.233521 Eh
Thermal correction to Gibbs Free Energy 0.172575 Eh
Sum of electronic and zero-point Energies -819.266784 Eh
Sum of electronic and thermal Energies -819.251537 Eh
Sum of electronic and thermal Enthalpies -819.250593 Eh
Sum of electronic and thermal Free Energies -819.311539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0750 -0.9529 0.0472 5.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5190 -91.0536 -109.2893 12.3377 0.1138 0.0309

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