GENERAL INFO

Title: 000257031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162129
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: -748.890068831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6171 -1.3537 3.1929 3.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8797 -97.9315 -98.9327 1.7939 -1.9931 -6.0133

JOB |

Energies

Energy Value Units
SCF Done: -748.890090334 Eh
Zero-point correction 0.288063 Eh
Thermal correction to Energy 0.303791 Eh
Thermal correction to Enthalpy 0.304735 Eh
Thermal correction to Gibbs Free Energy 0.242300 Eh
Sum of electronic and zero-point Energies -748.602027 Eh
Sum of electronic and thermal Energies -748.586300 Eh
Sum of electronic and thermal Enthalpies -748.585355 Eh
Sum of electronic and thermal Free Energies -748.647790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2303 -0.7507 -3.2142 3.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0635 -101.1642 -98.3932 -2.2012 -5.1292 3.3819

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