GENERAL INFO

Title: 000028414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 3
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: -1034.15987536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9203 4.3313 1.3892 8.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3051 -129.2179 -135.6526 -5.9298 -1.4533 5.6595

JOB |

Energies

Energy Value Units
SCF Done: -1034.15981936 Eh
Zero-point correction 0.389714 Eh
Thermal correction to Energy 0.413766 Eh
Thermal correction to Enthalpy 0.414710 Eh
Thermal correction to Gibbs Free Energy 0.335083 Eh
Sum of electronic and zero-point Energies -1033.770106 Eh
Sum of electronic and thermal Energies -1033.746053 Eh
Sum of electronic and thermal Enthalpies -1033.745109 Eh
Sum of electronic and thermal Free Energies -1033.824736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0198 -4.3625 -0.5132 8.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3495 -127.0958 -138.4572 5.0276 -0.9172 2.4549

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