GENERAL INFO

Title: 000277651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO6
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: -1086.48456038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1094 -0.5331 2.1950 2.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4658 -120.2367 -134.7519 11.7949 -4.8710 0.5333

JOB |

Energies

Energy Value Units
SCF Done: -1086.48449462 Eh
Zero-point correction 0.299931 Eh
Thermal correction to Energy 0.319873 Eh
Thermal correction to Enthalpy 0.320817 Eh
Thermal correction to Gibbs Free Energy 0.249676 Eh
Sum of electronic and zero-point Energies -1086.184564 Eh
Sum of electronic and thermal Energies -1086.164622 Eh
Sum of electronic and thermal Enthalpies -1086.163678 Eh
Sum of electronic and thermal Free Energies -1086.234818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1079 -0.8256 2.1021 2.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1127 -118.8778 -134.3895 12.9819 -3.0865 2.6288

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