GENERAL INFO

Title: 000055287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1184.46251220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4872 3.5983 2.2092 4.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0223 -149.3284 -135.8433 -20.4667 -11.2093 -4.0024

JOB |

Energies

Energy Value Units
SCF Done: -1184.46247543 Eh
Zero-point correction 0.398299 Eh
Thermal correction to Energy 0.423943 Eh
Thermal correction to Enthalpy 0.424888 Eh
Thermal correction to Gibbs Free Energy 0.337551 Eh
Sum of electronic and zero-point Energies -1184.064176 Eh
Sum of electronic and thermal Energies -1184.038532 Eh
Sum of electronic and thermal Enthalpies -1184.037588 Eh
Sum of electronic and thermal Free Energies -1184.124924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5283 4.1833 -0.5360 4.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7049 -150.4166 -135.4334 22.9574 -3.3160 -0.8172

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