GENERAL INFO

Title: 000057327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 O 5
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: -1239.74371026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0201 -2.6424 0.7597 4.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0262 -168.4145 -134.9763 -1.4397 7.9576 -3.6294

JOB |

Energies

Energy Value Units
SCF Done: -1239.74358438 Eh
Zero-point correction 0.415379 Eh
Thermal correction to Energy 0.442111 Eh
Thermal correction to Enthalpy 0.443055 Eh
Thermal correction to Gibbs Free Energy 0.354030 Eh
Sum of electronic and zero-point Energies -1239.328206 Eh
Sum of electronic and thermal Energies -1239.301473 Eh
Sum of electronic and thermal Enthalpies -1239.300529 Eh
Sum of electronic and thermal Free Energies -1239.389554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9474 -2.8279 -0.0257 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8987 -163.4034 -139.9238 2.7889 7.4653 12.0797

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