GENERAL INFO

Title: 000291084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.425786191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 0.0609 0.8479 1.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1239 -93.2498 -96.0839 5.5744 -4.1441 -3.9220

JOB |

Energies

Energy Value Units
SCF Done: -708.425775340 Eh
Zero-point correction 0.238385 Eh
Thermal correction to Energy 0.251847 Eh
Thermal correction to Enthalpy 0.252791 Eh
Thermal correction to Gibbs Free Energy 0.195649 Eh
Sum of electronic and zero-point Energies -708.187390 Eh
Sum of electronic and thermal Energies -708.173928 Eh
Sum of electronic and thermal Enthalpies -708.172984 Eh
Sum of electronic and thermal Free Energies -708.230126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6008 -0.3807 0.7043 1.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4206 -90.4345 -98.6213 6.8347 -1.5564 -1.2211

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