GENERAL INFO

Title: 000081403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 1
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: -746.477982629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6315 -1.0495 0.7093 2.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3920 -89.1032 -99.9470 0.3530 -1.1668 5.8041

JOB |

Energies

Energy Value Units
SCF Done: -746.477951294 Eh
Zero-point correction 0.243674 Eh
Thermal correction to Energy 0.257067 Eh
Thermal correction to Enthalpy 0.258011 Eh
Thermal correction to Gibbs Free Energy 0.202731 Eh
Sum of electronic and zero-point Energies -746.234277 Eh
Sum of electronic and thermal Energies -746.220884 Eh
Sum of electronic and thermal Enthalpies -746.219940 Eh
Sum of electronic and thermal Free Energies -746.275220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7308 0.3280 -0.9811 2.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9078 -87.0380 -102.3981 3.4244 0.7453 -0.3791

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