GENERAL INFO

Title: 000277270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO6
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: -1087.75938545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4881 4.0670 -1.4515 5.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4038 -140.4382 -142.5744 -4.4082 0.8466 -6.9373

JOB |

Energies

Energy Value Units
SCF Done: -1087.75933658 Eh
Zero-point correction 0.325633 Eh
Thermal correction to Energy 0.346804 Eh
Thermal correction to Enthalpy 0.347748 Eh
Thermal correction to Gibbs Free Energy 0.273531 Eh
Sum of electronic and zero-point Energies -1087.433703 Eh
Sum of electronic and thermal Energies -1087.412532 Eh
Sum of electronic and thermal Enthalpies -1087.411588 Eh
Sum of electronic and thermal Free Energies -1087.485806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6266 -2.0318 -3.6783 5.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1296 -140.2872 -144.5793 1.0327 2.3983 6.3849

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