GENERAL INFO

Title: 000020014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1035.07241755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8971 4.0053 -1.5234 5.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8057 -125.5005 -137.1579 7.1079 -1.0526 4.1572

JOB |

Energies

Energy Value Units
SCF Done: -1035.07223725 Eh
Zero-point correction 0.395188 Eh
Thermal correction to Energy 0.418074 Eh
Thermal correction to Enthalpy 0.419018 Eh
Thermal correction to Gibbs Free Energy 0.341193 Eh
Sum of electronic and zero-point Energies -1034.677049 Eh
Sum of electronic and thermal Energies -1034.654163 Eh
Sum of electronic and thermal Enthalpies -1034.653219 Eh
Sum of electronic and thermal Free Energies -1034.731045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4611 2.6121 -0.1710 5.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2204 -126.5051 -133.4899 -0.2647 -1.6586 6.6367

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