GENERAL INFO

Title: 000098114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 1
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: -669.152896925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4957 2.1946 -0.2146 3.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1148 -87.7028 -98.5919 -12.2991 0.8603 -1.1618

JOB |

Energies

Energy Value Units
SCF Done: -669.152890408 Eh
Zero-point correction 0.208681 Eh
Thermal correction to Energy 0.221914 Eh
Thermal correction to Enthalpy 0.222858 Eh
Thermal correction to Gibbs Free Energy 0.165589 Eh
Sum of electronic and zero-point Energies -668.944210 Eh
Sum of electronic and thermal Energies -668.930976 Eh
Sum of electronic and thermal Enthalpies -668.930032 Eh
Sum of electronic and thermal Free Energies -668.987302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5040 2.1959 0.0088 3.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0067 -87.6630 -98.7297 -12.3399 -0.4135 -0.1263

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