GENERAL INFO

Title: 000213732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.926322031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0421 -2.0444 1.0374 2.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7160 -106.9526 -92.6063 1.7580 1.4239 -2.9676

JOB |

Energies

Energy Value Units
SCF Done: -673.926325958 Eh
Zero-point correction 0.298318 Eh
Thermal correction to Energy 0.313666 Eh
Thermal correction to Enthalpy 0.314611 Eh
Thermal correction to Gibbs Free Energy 0.255607 Eh
Sum of electronic and zero-point Energies -673.628008 Eh
Sum of electronic and thermal Energies -673.612659 Eh
Sum of electronic and thermal Enthalpies -673.611715 Eh
Sum of electronic and thermal Free Energies -673.670719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0614 -2.2903 0.0966 2.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8306 -102.0889 -97.3342 2.1209 2.2525 -7.3306

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