GENERAL INFO

Title: 000035553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1316.03608027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4584 -2.6576 -1.1985 3.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3392 -159.6556 -167.5718 3.5897 6.7532 7.6756

JOB |

Energies

Energy Value Units
SCF Done: -1316.03606632 Eh
Zero-point correction 0.433150 Eh
Thermal correction to Energy 0.464407 Eh
Thermal correction to Enthalpy 0.465351 Eh
Thermal correction to Gibbs Free Energy 0.363615 Eh
Sum of electronic and zero-point Energies -1315.602916 Eh
Sum of electronic and thermal Energies -1315.571659 Eh
Sum of electronic and thermal Enthalpies -1315.570715 Eh
Sum of electronic and thermal Free Energies -1315.672451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4248 2.6886 1.1982 3.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8622 -160.6216 -166.9063 -3.1690 -7.4739 7.8203

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