GENERAL INFO

Title: 000111652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 6
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: -1430.19260545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 0.1051 2.1938 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0657 -187.2379 -152.1868 0.0588 -0.0528 0.1055

JOB |

Energies

Energy Value Units
SCF Done: -1430.19261570 Eh
Zero-point correction 0.450315 Eh
Thermal correction to Energy 0.482230 Eh
Thermal correction to Enthalpy 0.483175 Eh
Thermal correction to Gibbs Free Energy 0.381347 Eh
Sum of electronic and zero-point Energies -1429.742300 Eh
Sum of electronic and thermal Energies -1429.710385 Eh
Sum of electronic and thermal Enthalpies -1429.709441 Eh
Sum of electronic and thermal Free Energies -1429.811269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1731 -0.7808 -2.0472 2.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8117 -183.6263 -156.2795 -0.7402 -1.0119 10.9153

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