GENERAL INFO

Title: 000281723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3
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: -977.604499891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3391 -0.1003 -0.3557 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5278 -137.4485 -123.9655 -1.7407 -1.2897 1.8724

JOB |

Energies

Energy Value Units
SCF Done: -977.604680916 Eh
Zero-point correction 0.354579 Eh
Thermal correction to Energy 0.373175 Eh
Thermal correction to Enthalpy 0.374119 Eh
Thermal correction to Gibbs Free Energy 0.309921 Eh
Sum of electronic and zero-point Energies -977.250102 Eh
Sum of electronic and thermal Energies -977.231506 Eh
Sum of electronic and thermal Enthalpies -977.230562 Eh
Sum of electronic and thermal Free Energies -977.294760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2123 -0.9967 0.4809 4.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6303 -137.7057 -124.1590 0.2928 -1.7705 -1.9817

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