GENERAL INFO

Title: 000238463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145478
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: -748.874921135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3859 -3.8625 -0.8156 4.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5995 -111.1804 -107.0124 -3.6708 1.8731 1.9570

JOB |

Energies

Energy Value Units
SCF Done: -748.874824978 Eh
Zero-point correction 0.286908 Eh
Thermal correction to Energy 0.303632 Eh
Thermal correction to Enthalpy 0.304576 Eh
Thermal correction to Gibbs Free Energy 0.238380 Eh
Sum of electronic and zero-point Energies -748.587917 Eh
Sum of electronic and thermal Energies -748.571193 Eh
Sum of electronic and thermal Enthalpies -748.570249 Eh
Sum of electronic and thermal Free Energies -748.636445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8650 -3.6126 -0.1361 4.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5637 -109.1781 -107.8303 -6.7981 0.5343 2.1031

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