GENERAL INFO

Title: 000262104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168687
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: -746.484915245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3113 3.6985 -2.2583 5.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4256 -115.1896 -101.4380 -14.7879 -0.7243 8.5476

JOB |

Energies

Energy Value Units
SCF Done: -746.484888301 Eh
Zero-point correction 0.243950 Eh
Thermal correction to Energy 0.258501 Eh
Thermal correction to Enthalpy 0.259445 Eh
Thermal correction to Gibbs Free Energy 0.198719 Eh
Sum of electronic and zero-point Energies -746.240938 Eh
Sum of electronic and thermal Energies -746.226388 Eh
Sum of electronic and thermal Enthalpies -746.225443 Eh
Sum of electronic and thermal Free Energies -746.286169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9066 -4.4860 -1.0819 5.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0044 -121.2146 -98.6829 -11.5757 4.5963 -2.7089

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