GENERAL INFO

Title: 000255357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156598
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: -708.478970501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0035 0.4690 -0.0019 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4967 -82.7883 -102.0226 -6.4118 0.1682 -0.4703

JOB |

Energies

Energy Value Units
SCF Done: -708.478972449 Eh
Zero-point correction 0.241620 Eh
Thermal correction to Energy 0.254177 Eh
Thermal correction to Enthalpy 0.255121 Eh
Thermal correction to Gibbs Free Energy 0.203199 Eh
Sum of electronic and zero-point Energies -708.237352 Eh
Sum of electronic and thermal Energies -708.224796 Eh
Sum of electronic and thermal Enthalpies -708.223851 Eh
Sum of electronic and thermal Free Energies -708.275773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0133 0.3497 -0.0022 5.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7245 -82.4819 -102.0241 5.6421 0.1390 0.4357

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