GENERAL INFO

Title: 000269211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO3
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: -978.875732051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8822 -0.4093 -1.2632 1.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0548 -117.6008 -132.9363 16.8476 5.7849 -6.4241

JOB |

Energies

Energy Value Units
SCF Done: -978.875810688 Eh
Zero-point correction 0.374328 Eh
Thermal correction to Energy 0.396420 Eh
Thermal correction to Enthalpy 0.397365 Eh
Thermal correction to Gibbs Free Energy 0.321159 Eh
Sum of electronic and zero-point Energies -978.501482 Eh
Sum of electronic and thermal Energies -978.479390 Eh
Sum of electronic and thermal Enthalpies -978.478446 Eh
Sum of electronic and thermal Free Energies -978.554652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8785 0.3095 1.2941 1.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7538 -116.9312 -134.1609 -16.5816 -7.2398 -5.1380

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