GENERAL INFO

Title: 000183075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1090.13798705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2096 2.1802 -0.1054 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8579 -129.6195 -132.5050 -15.2729 11.2014 4.8354

JOB |

Energies

Energy Value Units
SCF Done: -1090.13792486 Eh
Zero-point correction 0.365506 Eh
Thermal correction to Energy 0.388948 Eh
Thermal correction to Enthalpy 0.389892 Eh
Thermal correction to Gibbs Free Energy 0.312397 Eh
Sum of electronic and zero-point Energies -1089.772419 Eh
Sum of electronic and thermal Energies -1089.748977 Eh
Sum of electronic and thermal Enthalpies -1089.748033 Eh
Sum of electronic and thermal Free Energies -1089.825528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5763 -2.1148 0.0540 2.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6626 -119.4948 -132.5661 10.9304 -12.0052 1.0546

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