GENERAL INFO

Title: 000234439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.733105482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8171 2.3626 -0.5958 8.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1366 -92.7125 -72.8788 0.9419 1.2740 -3.5336

JOB |

Energies

Energy Value Units
SCF Done: -670.733125541 Eh
Zero-point correction 0.244353 Eh
Thermal correction to Energy 0.258116 Eh
Thermal correction to Enthalpy 0.259060 Eh
Thermal correction to Gibbs Free Energy 0.200773 Eh
Sum of electronic and zero-point Energies -670.488773 Eh
Sum of electronic and thermal Energies -670.475010 Eh
Sum of electronic and thermal Enthalpies -670.474065 Eh
Sum of electronic and thermal Free Energies -670.532353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1953 -3.3345 1.0413 7.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7277 -83.8084 -80.8288 5.1256 -2.1172 9.8754

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