GENERAL INFO

Title: 000278348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177051
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: -670.348285206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5188 -0.9603 2.4495 3.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8547 -86.7013 -90.2404 -4.2146 3.4005 -3.4815

JOB |

Energies

Energy Value Units
SCF Done: -670.348295948 Eh
Zero-point correction 0.230525 Eh
Thermal correction to Energy 0.244352 Eh
Thermal correction to Enthalpy 0.245296 Eh
Thermal correction to Gibbs Free Energy 0.187963 Eh
Sum of electronic and zero-point Energies -670.117771 Eh
Sum of electronic and thermal Energies -670.103944 Eh
Sum of electronic and thermal Enthalpies -670.103000 Eh
Sum of electronic and thermal Free Energies -670.160333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7351 2.1841 1.2033 3.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8399 -90.9644 -86.5630 2.6151 4.3384 2.3641

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