GENERAL INFO

Title: 000286518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.210599882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0226 -3.1168 -0.3321 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2497 -91.8757 -93.3882 -9.5660 -1.5705 -4.5179

JOB |

Energies

Energy Value Units
SCF Done: -669.210611261 Eh
Zero-point correction 0.212245 Eh
Thermal correction to Energy 0.224011 Eh
Thermal correction to Enthalpy 0.224955 Eh
Thermal correction to Gibbs Free Energy 0.174298 Eh
Sum of electronic and zero-point Energies -668.998366 Eh
Sum of electronic and thermal Energies -668.986600 Eh
Sum of electronic and thermal Enthalpies -668.985656 Eh
Sum of electronic and thermal Free Energies -669.036314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0138 -3.1059 -0.4630 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2237 -91.4915 -93.7560 -9.4522 -1.8492 -4.5442

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