GENERAL INFO

Title: 000024337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 2
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: -1017.79713437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7177 0.0882 -0.4804 2.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7200 -132.4129 -131.4418 -9.6262 3.1396 -2.4774

JOB |

Energies

Energy Value Units
SCF Done: -1017.79708315 Eh
Zero-point correction 0.388669 Eh
Thermal correction to Energy 0.409166 Eh
Thermal correction to Enthalpy 0.410111 Eh
Thermal correction to Gibbs Free Energy 0.336748 Eh
Sum of electronic and zero-point Energies -1017.408414 Eh
Sum of electronic and thermal Energies -1017.387917 Eh
Sum of electronic and thermal Enthalpies -1017.386973 Eh
Sum of electronic and thermal Free Energies -1017.460335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6962 0.4762 -0.3532 2.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8003 -129.4060 -132.8159 -6.7831 1.4535 -2.2209

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