GENERAL INFO

Title: 000245807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152148
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: -670.393485990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6278 2.5426 0.4916 7.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0172 -84.5605 -99.2329 13.9475 2.7372 -2.2172

JOB |

Energies

Energy Value Units
SCF Done: -670.393485275 Eh
Zero-point correction 0.231094 Eh
Thermal correction to Energy 0.245379 Eh
Thermal correction to Enthalpy 0.246324 Eh
Thermal correction to Gibbs Free Energy 0.189547 Eh
Sum of electronic and zero-point Energies -670.162391 Eh
Sum of electronic and thermal Energies -670.148106 Eh
Sum of electronic and thermal Enthalpies -670.147162 Eh
Sum of electronic and thermal Free Energies -670.203938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6045 2.5972 0.5192 7.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5378 -84.8762 -99.2728 13.9413 2.7619 -2.2313

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