GENERAL INFO

Title: 000047590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -976.504305710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9777 -0.5036 4.1767 4.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2309 -113.7063 -131.7507 3.1401 5.6871 -8.0623

JOB |

Energies

Energy Value Units
SCF Done: -976.504273504 Eh
Zero-point correction 0.329881 Eh
Thermal correction to Energy 0.350605 Eh
Thermal correction to Enthalpy 0.351549 Eh
Thermal correction to Gibbs Free Energy 0.273707 Eh
Sum of electronic and zero-point Energies -976.174393 Eh
Sum of electronic and thermal Energies -976.153669 Eh
Sum of electronic and thermal Enthalpies -976.152725 Eh
Sum of electronic and thermal Free Energies -976.230567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6887 -0.2256 -4.2579 4.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0867 -115.0395 -131.5318 -3.6368 5.0932 9.3098

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