GENERAL INFO

Title: 000224122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131215
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: -670.381323317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2302 1.5994 -0.5253 3.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8443 -91.7785 -96.3239 0.4382 0.6045 -1.7486

JOB |

Energies

Energy Value Units
SCF Done: -670.381326264 Eh
Zero-point correction 0.232366 Eh
Thermal correction to Energy 0.245980 Eh
Thermal correction to Enthalpy 0.246924 Eh
Thermal correction to Gibbs Free Energy 0.192532 Eh
Sum of electronic and zero-point Energies -670.148961 Eh
Sum of electronic and thermal Energies -670.135347 Eh
Sum of electronic and thermal Enthalpies -670.134402 Eh
Sum of electronic and thermal Free Energies -670.188794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2116 -1.6519 0.4758 3.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7322 -91.3154 -96.4673 -0.6757 -0.3560 -1.6047

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