GENERAL INFO

Title: 000068215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 2
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: -743.162511521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7128 0.0002 -0.0001 2.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2502 -102.3491 -99.8645 0.0012 0.0004 5.4838

JOB |

Energies

Energy Value Units
SCF Done: -743.162511538 Eh
Zero-point correction 0.192295 Eh
Thermal correction to Energy 0.205013 Eh
Thermal correction to Enthalpy 0.205957 Eh
Thermal correction to Gibbs Free Energy 0.152411 Eh
Sum of electronic and zero-point Energies -742.970216 Eh
Sum of electronic and thermal Energies -742.957498 Eh
Sum of electronic and thermal Enthalpies -742.956554 Eh
Sum of electronic and thermal Free Energies -743.010100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7128 -0.0002 0.0001 2.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1171 -102.3419 -99.8716 -0.0004 -0.0002 5.4855

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