GENERAL INFO

Title: 000277047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2
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: -862.037023184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7249 -0.0116 1.0514 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7460 -124.7923 -100.3212 -4.0418 -4.3577 3.8173

JOB |

Energies

Energy Value Units
SCF Done: -862.037060163 Eh
Zero-point correction 0.294660 Eh
Thermal correction to Energy 0.313452 Eh
Thermal correction to Enthalpy 0.314396 Eh
Thermal correction to Gibbs Free Energy 0.245802 Eh
Sum of electronic and zero-point Energies -861.742400 Eh
Sum of electronic and thermal Energies -861.723608 Eh
Sum of electronic and thermal Enthalpies -861.722664 Eh
Sum of electronic and thermal Free Energies -861.791258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7306 1.0359 0.0175 2.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3088 -99.8967 -125.6174 -5.2852 0.1189 0.0553

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