GENERAL INFO

Title: 000207080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30NO3
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: -1096.98699445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5812 1.2368 -1.3075 16.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4167 -130.6287 -139.6080 5.3017 -0.3061 -2.9185

JOB |

Energies

Energy Value Units
SCF Done: -1096.98700371 Eh
Zero-point correction 0.476023 Eh
Thermal correction to Energy 0.499612 Eh
Thermal correction to Enthalpy 0.500556 Eh
Thermal correction to Gibbs Free Energy 0.421609 Eh
Sum of electronic and zero-point Energies -1096.510981 Eh
Sum of electronic and thermal Energies -1096.487392 Eh
Sum of electronic and thermal Enthalpies -1096.486447 Eh
Sum of electronic and thermal Free Energies -1096.565395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0242 -1.2328 -1.3026 16.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6746 -130.3115 -139.4541 5.7795 0.6840 3.2915

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