GENERAL INFO

Title: 000259996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159847
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: -746.481857386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0652 -0.8132 0.0692 1.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2719 -95.0983 -111.7589 -3.0419 -0.3231 -0.8591

JOB |

Energies

Energy Value Units
SCF Done: -746.481852228 Eh
Zero-point correction 0.243068 Eh
Thermal correction to Energy 0.257668 Eh
Thermal correction to Enthalpy 0.258613 Eh
Thermal correction to Gibbs Free Energy 0.199854 Eh
Sum of electronic and zero-point Energies -746.238784 Eh
Sum of electronic and thermal Energies -746.224184 Eh
Sum of electronic and thermal Enthalpies -746.223240 Eh
Sum of electronic and thermal Free Energies -746.281998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0836 0.7916 0.0005 1.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3665 -94.8993 -111.8108 -3.2573 -0.0057 0.0053

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