GENERAL INFO

Title: 000174242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 9
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: -1314.36151674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9182 4.5821 1.2068 4.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6380 -139.6786 -151.2691 -1.1186 -1.8487 -4.0146

JOB |

Energies

Energy Value Units
SCF Done: -1314.36138829 Eh
Zero-point correction 0.358388 Eh
Thermal correction to Energy 0.382948 Eh
Thermal correction to Enthalpy 0.383892 Eh
Thermal correction to Gibbs Free Energy 0.303413 Eh
Sum of electronic and zero-point Energies -1314.003000 Eh
Sum of electronic and thermal Energies -1313.978440 Eh
Sum of electronic and thermal Enthalpies -1313.977496 Eh
Sum of electronic and thermal Free Energies -1314.057976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8246 4.4172 1.7617 4.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6294 -139.1939 -152.1326 -1.3377 -2.1145 -2.6243

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