GENERAL INFO

Title: 000203417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 O 1
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: -985.538794551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8827 -1.6548 -1.0360 2.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7811 -143.5306 -141.5067 1.2403 3.8521 1.3898

JOB |

Energies

Energy Value Units
SCF Done: -985.538786570 Eh
Zero-point correction 0.474964 Eh
Thermal correction to Energy 0.500685 Eh
Thermal correction to Enthalpy 0.501629 Eh
Thermal correction to Gibbs Free Energy 0.417234 Eh
Sum of electronic and zero-point Energies -985.063823 Eh
Sum of electronic and thermal Energies -985.038102 Eh
Sum of electronic and thermal Enthalpies -985.037158 Eh
Sum of electronic and thermal Free Energies -985.121553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0126 1.8861 0.0807 2.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6489 -141.3353 -143.4361 -2.9111 -2.3903 1.6208

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