GENERAL INFO

Title: 000148246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108268
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: -669.094620366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3483 0.1646 0.1060 7.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2337 -79.2925 -99.0307 0.9221 0.4821 0.7295

JOB |

Energies

Energy Value Units
SCF Done: -669.094619145 Eh
Zero-point correction 0.207380 Eh
Thermal correction to Energy 0.220735 Eh
Thermal correction to Enthalpy 0.221680 Eh
Thermal correction to Gibbs Free Energy 0.165612 Eh
Sum of electronic and zero-point Energies -668.887239 Eh
Sum of electronic and thermal Energies -668.873884 Eh
Sum of electronic and thermal Enthalpies -668.872939 Eh
Sum of electronic and thermal Free Energies -668.929007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3479 -0.2083 0.0010 7.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6411 -79.2840 -99.0497 1.2814 -0.0061 0.0043

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