GENERAL INFO

Title: 000049388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -744.377420829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3104 1.5008 0.0004 1.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1116 -88.6800 -103.6426 5.9632 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -744.377421033 Eh
Zero-point correction 0.215408 Eh
Thermal correction to Energy 0.228687 Eh
Thermal correction to Enthalpy 0.229631 Eh
Thermal correction to Gibbs Free Energy 0.175075 Eh
Sum of electronic and zero-point Energies -744.162013 Eh
Sum of electronic and thermal Energies -744.148734 Eh
Sum of electronic and thermal Enthalpies -744.147790 Eh
Sum of electronic and thermal Free Energies -744.202346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3120 1.5005 0.0004 1.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1895 -88.6320 -103.6426 5.7447 0.0004 -0.0004

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