GENERAL INFO

Title: 000294897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO5
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: -1244.54665938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1014 1.7186 -4.0622 4.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2582 -158.6950 -154.0674 -2.5642 -10.2997 3.7971

JOB |

Energies

Energy Value Units
SCF Done: -1244.54660142 Eh
Zero-point correction 0.418910 Eh
Thermal correction to Energy 0.446481 Eh
Thermal correction to Enthalpy 0.447425 Eh
Thermal correction to Gibbs Free Energy 0.354431 Eh
Sum of electronic and zero-point Energies -1244.127691 Eh
Sum of electronic and thermal Energies -1244.100121 Eh
Sum of electronic and thermal Enthalpies -1244.099177 Eh
Sum of electronic and thermal Free Energies -1244.192170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1015 2.0342 -3.9140 4.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8670 -159.7092 -153.4739 -1.6939 -9.6947 3.3695

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