GENERAL INFO

Title: 000224126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.886203627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4238 -1.8272 -0.5608 3.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3463 -104.2596 -108.9961 0.9998 -0.6930 1.6809

JOB |

Energies

Energy Value Units
SCF Done: -748.886208656 Eh
Zero-point correction 0.288013 Eh
Thermal correction to Energy 0.304506 Eh
Thermal correction to Enthalpy 0.305450 Eh
Thermal correction to Gibbs Free Energy 0.243480 Eh
Sum of electronic and zero-point Energies -748.598195 Eh
Sum of electronic and thermal Energies -748.581703 Eh
Sum of electronic and thermal Enthalpies -748.580759 Eh
Sum of electronic and thermal Free Energies -748.642729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4167 -1.8579 0.4997 3.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9372 -103.8303 -109.0841 -0.9051 -0.7377 -1.5978

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