GENERAL INFO

Title: 000071522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1094.57652310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7163 0.1238 -0.3267 18.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9056 -127.5856 -128.5069 3.8817 -5.8090 -5.6201

JOB |

Energies

Energy Value Units
SCF Done: -1094.57644384 Eh
Zero-point correction 0.428183 Eh
Thermal correction to Energy 0.450963 Eh
Thermal correction to Enthalpy 0.451907 Eh
Thermal correction to Gibbs Free Energy 0.371676 Eh
Sum of electronic and zero-point Energies -1094.148261 Eh
Sum of electronic and thermal Energies -1094.125481 Eh
Sum of electronic and thermal Enthalpies -1094.124537 Eh
Sum of electronic and thermal Free Energies -1094.204768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5767 0.2928 -0.8844 17.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1911 -123.1634 -133.0984 6.1895 -0.2229 -2.5440

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