GENERAL INFO

Title: 000287626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.485273789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7194 1.8193 3.4332 5.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5053 -101.0852 -113.8383 3.8845 12.7199 8.2049

JOB |

Energies

Energy Value Units
SCF Done: -746.485262494 Eh
Zero-point correction 0.243204 Eh
Thermal correction to Energy 0.257937 Eh
Thermal correction to Enthalpy 0.258881 Eh
Thermal correction to Gibbs Free Energy 0.201700 Eh
Sum of electronic and zero-point Energies -746.242059 Eh
Sum of electronic and thermal Energies -746.227325 Eh
Sum of electronic and thermal Enthalpies -746.226381 Eh
Sum of electronic and thermal Free Energies -746.283562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5864 -1.8638 -3.5485 5.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1474 -100.6898 -115.6472 -4.5075 -11.7873 7.6738

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