GENERAL INFO

Title: 000035334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 N 2 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: -1040.84380808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 2.2478 2.2219 3.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5897 -148.3530 -158.1321 0.9138 9.0627 -4.3030

JOB |

Energies

Energy Value Units
SCF Done: -1040.84377138 Eh
Zero-point correction 0.492390 Eh
Thermal correction to Energy 0.519841 Eh
Thermal correction to Enthalpy 0.520785 Eh
Thermal correction to Gibbs Free Energy 0.430401 Eh
Sum of electronic and zero-point Energies -1040.351381 Eh
Sum of electronic and thermal Energies -1040.323930 Eh
Sum of electronic and thermal Enthalpies -1040.322986 Eh
Sum of electronic and thermal Free Energies -1040.413371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0591 -1.6318 2.7114 3.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0257 -147.5002 -161.6694 -1.5908 -7.6606 2.4465

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