GENERAL INFO

Title: 000226741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
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: -670.418307520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3304 1.9725 -2.3181 5.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3298 -86.9464 -91.0526 8.2513 -4.9269 0.0506

JOB |

Energies

Energy Value Units
SCF Done: -670.418294311 Eh
Zero-point correction 0.233844 Eh
Thermal correction to Energy 0.246962 Eh
Thermal correction to Enthalpy 0.247906 Eh
Thermal correction to Gibbs Free Energy 0.192955 Eh
Sum of electronic and zero-point Energies -670.184451 Eh
Sum of electronic and thermal Energies -670.171332 Eh
Sum of electronic and thermal Enthalpies -670.170388 Eh
Sum of electronic and thermal Free Energies -670.225340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6066 -1.9751 1.6997 5.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8491 -85.7189 -90.0726 -6.8404 1.7479 -0.6348

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