GENERAL INFO

Title: 000259989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159851
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: -746.483799745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6693 -1.8392 -0.0523 1.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7518 -96.1654 -111.7201 -5.1961 -0.1820 0.0854

JOB |

Energies

Energy Value Units
SCF Done: -746.483809188 Eh
Zero-point correction 0.242805 Eh
Thermal correction to Energy 0.257703 Eh
Thermal correction to Enthalpy 0.258647 Eh
Thermal correction to Gibbs Free Energy 0.198528 Eh
Sum of electronic and zero-point Energies -746.241004 Eh
Sum of electronic and thermal Energies -746.226106 Eh
Sum of electronic and thermal Enthalpies -746.225162 Eh
Sum of electronic and thermal Free Energies -746.285282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6256 1.8544 0.0561 1.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4809 -96.6523 -111.7199 4.8175 0.1950 0.1113

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