GENERAL INFO

Title: 000003296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1128.24528756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3703 -1.0672 0.7113 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0063 -127.8175 -140.0548 -18.6897 -2.7351 -3.7889

JOB |

Energies

Energy Value Units
SCF Done: -1128.24527028 Eh
Zero-point correction 0.369880 Eh
Thermal correction to Energy 0.396440 Eh
Thermal correction to Enthalpy 0.397384 Eh
Thermal correction to Gibbs Free Energy 0.311287 Eh
Sum of electronic and zero-point Energies -1127.875390 Eh
Sum of electronic and thermal Energies -1127.848830 Eh
Sum of electronic and thermal Enthalpies -1127.847886 Eh
Sum of electronic and thermal Free Energies -1127.933983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4742 -0.9776 -0.6280 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7175 -130.5605 -140.3349 16.2707 -3.8358 3.2821

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