GENERAL INFO

Title: 000278365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.936293094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9986 -2.6719 1.3495 3.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2935 -120.6846 -102.0133 0.4120 -1.5182 3.6015

JOB |

Energies

Energy Value Units
SCF Done: -785.936277482 Eh
Zero-point correction 0.282441 Eh
Thermal correction to Energy 0.301094 Eh
Thermal correction to Enthalpy 0.302038 Eh
Thermal correction to Gibbs Free Energy 0.233664 Eh
Sum of electronic and zero-point Energies -785.653837 Eh
Sum of electronic and thermal Energies -785.635184 Eh
Sum of electronic and thermal Enthalpies -785.634240 Eh
Sum of electronic and thermal Free Energies -785.702614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0044 2.9402 0.5525 3.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9904 -121.5116 -101.4905 1.1928 1.2402 1.9808

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