GENERAL INFO

Title: 000294424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO6
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: -1321.96935797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7010 1.2199 1.1801 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5359 -153.0021 -178.2358 -6.7389 -3.3990 2.3609

JOB |

Energies

Energy Value Units
SCF Done: -1321.96930818 Eh
Zero-point correction 0.461779 Eh
Thermal correction to Energy 0.494427 Eh
Thermal correction to Enthalpy 0.495371 Eh
Thermal correction to Gibbs Free Energy 0.393760 Eh
Sum of electronic and zero-point Energies -1321.507530 Eh
Sum of electronic and thermal Energies -1321.474881 Eh
Sum of electronic and thermal Enthalpies -1321.473937 Eh
Sum of electronic and thermal Free Energies -1321.575548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9794 0.4203 -1.0609 3.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9918 -156.0308 -177.1639 -4.0213 2.5366 5.3884

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