GENERAL INFO

Title: 000048493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 2 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1186.96772362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2795 0.3268 9.8860 15.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0070 -117.1120 -127.9817 6.2578 10.0002 5.5550

JOB |

Energies

Energy Value Units
SCF Done: -1186.96773482 Eh
Zero-point correction 0.438942 Eh
Thermal correction to Energy 0.467032 Eh
Thermal correction to Enthalpy 0.467976 Eh
Thermal correction to Gibbs Free Energy 0.378938 Eh
Sum of electronic and zero-point Energies -1186.528793 Eh
Sum of electronic and thermal Energies -1186.500703 Eh
Sum of electronic and thermal Enthalpies -1186.499758 Eh
Sum of electronic and thermal Free Energies -1186.588797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7621 -3.2724 8.8070 14.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8539 -112.4990 -131.1085 -13.8989 4.3073 1.3202

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