GENERAL INFO

Title: 000158583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -1036.24745511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4273 -1.2702 1.8173 4.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7110 -129.2900 -142.4235 12.3891 1.2161 -3.3524

JOB |

Energies

Energy Value Units
SCF Done: -1036.24730673 Eh
Zero-point correction 0.421612 Eh
Thermal correction to Energy 0.443696 Eh
Thermal correction to Enthalpy 0.444641 Eh
Thermal correction to Gibbs Free Energy 0.369621 Eh
Sum of electronic and zero-point Energies -1035.825694 Eh
Sum of electronic and thermal Energies -1035.803610 Eh
Sum of electronic and thermal Enthalpies -1035.802666 Eh
Sum of electronic and thermal Free Energies -1035.877686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3972 1.1898 -1.9277 4.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0703 -131.1511 -141.6606 -13.2254 0.3304 -4.4941

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