GENERAL INFO

Title: 000260804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159235
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: -708.422767765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3929 3.0513 0.9944 3.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1739 -87.7477 -101.2750 5.8882 1.2862 10.1591

JOB |

Energies

Energy Value Units
SCF Done: -708.422754437 Eh
Zero-point correction 0.238647 Eh
Thermal correction to Energy 0.252312 Eh
Thermal correction to Enthalpy 0.253256 Eh
Thermal correction to Gibbs Free Energy 0.195798 Eh
Sum of electronic and zero-point Energies -708.184107 Eh
Sum of electronic and thermal Energies -708.170442 Eh
Sum of electronic and thermal Enthalpies -708.169498 Eh
Sum of electronic and thermal Free Energies -708.226957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4116 -3.1611 0.5402 3.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0810 -82.4524 -106.8226 -5.8275 1.0320 0.3733

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