GENERAL INFO

Title: 000058305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35470
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: -1036.27605936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2550 -1.9372 -0.9698 2.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6282 -150.8356 -138.7445 2.8203 -10.1312 -11.7231

JOB |

Energies

Energy Value Units
SCF Done: -1036.27604596 Eh
Zero-point correction 0.418312 Eh
Thermal correction to Energy 0.442864 Eh
Thermal correction to Enthalpy 0.443809 Eh
Thermal correction to Gibbs Free Energy 0.360615 Eh
Sum of electronic and zero-point Energies -1035.857734 Eh
Sum of electronic and thermal Energies -1035.833182 Eh
Sum of electronic and thermal Enthalpies -1035.832237 Eh
Sum of electronic and thermal Free Energies -1035.915431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2085 1.9235 1.0073 2.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7799 -150.8666 -139.1797 -3.5815 9.8415 -12.2692

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