GENERAL INFO

Title: 000259170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -937.242309842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7637 0.2397 1.6237 4.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0176 -116.1609 -120.8866 -12.9848 -1.9704 -3.4669

JOB |

Energies

Energy Value Units
SCF Done: -937.242283046 Eh
Zero-point correction 0.301838 Eh
Thermal correction to Energy 0.319977 Eh
Thermal correction to Enthalpy 0.320921 Eh
Thermal correction to Gibbs Free Energy 0.255373 Eh
Sum of electronic and zero-point Energies -936.940445 Eh
Sum of electronic and thermal Energies -936.922306 Eh
Sum of electronic and thermal Enthalpies -936.921362 Eh
Sum of electronic and thermal Free Energies -936.986910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8498 0.3995 1.3689 4.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7182 -117.1771 -120.6042 -13.7175 -1.1517 -2.8227

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