GENERAL INFO

Title: 000282167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191493
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: -746.450120931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6098 0.2833 0.1045 0.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5952 -90.4523 -100.2069 0.7280 1.5176 -3.7337

JOB |

Energies

Energy Value Units
SCF Done: -746.450146294 Eh
Zero-point correction 0.242767 Eh
Thermal correction to Energy 0.257347 Eh
Thermal correction to Enthalpy 0.258291 Eh
Thermal correction to Gibbs Free Energy 0.201226 Eh
Sum of electronic and zero-point Energies -746.207379 Eh
Sum of electronic and thermal Energies -746.192800 Eh
Sum of electronic and thermal Enthalpies -746.191855 Eh
Sum of electronic and thermal Free Energies -746.248921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5830 -0.3394 -0.0902 0.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9137 -91.5539 -98.8030 -0.6719 -1.7380 -4.8262

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