GENERAL INFO

Title: 000062188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 N 2 O 4
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: -1114.42470178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4873 1.8641 1.3178 17.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7410 -120.0077 -135.2887 -14.2641 -1.3013 -2.7335

JOB |

Energies

Energy Value Units
SCF Done: -1114.42467351 Eh
Zero-point correction 0.492737 Eh
Thermal correction to Energy 0.521462 Eh
Thermal correction to Enthalpy 0.522406 Eh
Thermal correction to Gibbs Free Energy 0.427839 Eh
Sum of electronic and zero-point Energies -1113.931936 Eh
Sum of electronic and thermal Energies -1113.903212 Eh
Sum of electronic and thermal Enthalpies -1113.902267 Eh
Sum of electronic and thermal Free Energies -1113.996834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1257 -1.4625 -1.2336 18.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8005 -120.0767 -135.7534 13.1170 1.6239 -1.4607

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