GENERAL INFO

Title: 000158877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 3
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: -937.170862872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1101 5.5507 0.0847 5.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0928 -123.1806 -125.5504 -10.4037 -1.2448 0.0901

JOB |

Energies

Energy Value Units
SCF Done: -937.170879902 Eh
Zero-point correction 0.299096 Eh
Thermal correction to Energy 0.318763 Eh
Thermal correction to Enthalpy 0.319707 Eh
Thermal correction to Gibbs Free Energy 0.248931 Eh
Sum of electronic and zero-point Energies -936.871784 Eh
Sum of electronic and thermal Energies -936.852117 Eh
Sum of electronic and thermal Enthalpies -936.851173 Eh
Sum of electronic and thermal Free Energies -936.921949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2810 5.5444 0.1008 5.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3961 -124.4340 -125.5270 9.8358 -0.7307 0.8612

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