GENERAL INFO

Title: 000074778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.32895080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7003 1.5348 -1.4299 7.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3408 -138.5402 -139.0284 4.4545 -5.6255 0.7733

JOB |

Energies

Energy Value Units
SCF Done: -1056.32885332 Eh
Zero-point correction 0.418696 Eh
Thermal correction to Energy 0.443737 Eh
Thermal correction to Enthalpy 0.444681 Eh
Thermal correction to Gibbs Free Energy 0.357605 Eh
Sum of electronic and zero-point Energies -1055.910157 Eh
Sum of electronic and thermal Energies -1055.885116 Eh
Sum of electronic and thermal Enthalpies -1055.884172 Eh
Sum of electronic and thermal Free Energies -1055.971249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6734 -2.1782 0.0958 7.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4163 -139.7575 -138.0506 -8.7621 0.6309 0.2564

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