GENERAL INFO

Title: 000223210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.801492303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3527 -0.6950 0.3392 1.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7307 -101.6847 -97.3897 -0.7535 0.4001 3.9290

JOB |

Energies

Energy Value Units
SCF Done: -710.801446954 Eh
Zero-point correction 0.280920 Eh
Thermal correction to Energy 0.296769 Eh
Thermal correction to Enthalpy 0.297713 Eh
Thermal correction to Gibbs Free Energy 0.237044 Eh
Sum of electronic and zero-point Energies -710.520527 Eh
Sum of electronic and thermal Energies -710.504678 Eh
Sum of electronic and thermal Enthalpies -710.503734 Eh
Sum of electronic and thermal Free Energies -710.564403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3308 -0.4260 0.6889 1.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4285 -96.8313 -102.3224 -0.7144 1.1269 3.5886

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