GENERAL INFO

Title: 000010191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 6
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: -1205.44563426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4212 -0.0900 -0.9269 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1471 -142.6639 -146.2222 4.9563 -7.4489 9.0656

JOB |

Energies

Energy Value Units
SCF Done: -1205.44564781 Eh
Zero-point correction 0.407860 Eh
Thermal correction to Energy 0.432569 Eh
Thermal correction to Enthalpy 0.433513 Eh
Thermal correction to Gibbs Free Energy 0.354127 Eh
Sum of electronic and zero-point Energies -1205.037788 Eh
Sum of electronic and thermal Energies -1205.013079 Eh
Sum of electronic and thermal Enthalpies -1205.012135 Eh
Sum of electronic and thermal Free Energies -1205.091521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4301 -0.0992 -0.9115 1.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4000 -142.7741 -145.8169 4.9683 -7.4055 8.9420

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