GENERAL INFO

Title: 000233327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138817
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: -708.386557471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0876 4.2667 -0.2429 4.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1138 -110.1607 -92.7967 1.1143 -6.1466 8.7463

JOB |

Energies

Energy Value Units
SCF Done: -708.386549987 Eh
Zero-point correction 0.235634 Eh
Thermal correction to Energy 0.250668 Eh
Thermal correction to Enthalpy 0.251613 Eh
Thermal correction to Gibbs Free Energy 0.191175 Eh
Sum of electronic and zero-point Energies -708.150916 Eh
Sum of electronic and thermal Energies -708.135882 Eh
Sum of electronic and thermal Enthalpies -708.134937 Eh
Sum of electronic and thermal Free Energies -708.195375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2355 -4.2329 0.0546 4.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7626 -111.0643 -91.8732 -2.8060 6.4115 7.5629

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