GENERAL INFO

Title: 000130480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 4
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: -1208.59980254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1538 -0.4546 -0.4529 1.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5266 -160.7129 -153.0349 20.2656 -0.8502 -3.9597

JOB |

Energies

Energy Value Units
SCF Done: -1208.59965928 Eh
Zero-point correction 0.448726 Eh
Thermal correction to Energy 0.472702 Eh
Thermal correction to Enthalpy 0.473647 Eh
Thermal correction to Gibbs Free Energy 0.394688 Eh
Sum of electronic and zero-point Energies -1208.150934 Eh
Sum of electronic and thermal Energies -1208.126957 Eh
Sum of electronic and thermal Enthalpies -1208.126013 Eh
Sum of electronic and thermal Free Energies -1208.204971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0349 0.1713 -0.8018 1.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1726 -153.9184 -159.2078 17.3567 -7.3302 8.4422

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