GENERAL INFO

Title: 000060769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1186.60435991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5191 -1.0247 -1.0314 5.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1900 -164.4225 -156.1711 3.1928 -4.0717 6.9370

JOB |

Energies

Energy Value Units
SCF Done: -1186.60434251 Eh
Zero-point correction 0.432173 Eh
Thermal correction to Energy 0.456347 Eh
Thermal correction to Enthalpy 0.457291 Eh
Thermal correction to Gibbs Free Energy 0.374122 Eh
Sum of electronic and zero-point Energies -1186.172170 Eh
Sum of electronic and thermal Energies -1186.147995 Eh
Sum of electronic and thermal Enthalpies -1186.147051 Eh
Sum of electronic and thermal Free Energies -1186.230221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5227 -1.0257 1.0112 5.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8182 -164.0867 -156.4770 -3.4400 -4.0882 -7.1008

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