GENERAL INFO

Title: 000099461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 10
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: -1428.82931927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9951 -3.1063 -0.5422 3.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5836 -141.3183 -180.1010 24.0380 1.4129 -9.8965

JOB |

Energies

Energy Value Units
SCF Done: -1428.82930215 Eh
Zero-point correction 0.386098 Eh
Thermal correction to Energy 0.416102 Eh
Thermal correction to Enthalpy 0.417046 Eh
Thermal correction to Gibbs Free Energy 0.319570 Eh
Sum of electronic and zero-point Energies -1428.443204 Eh
Sum of electronic and thermal Energies -1428.413200 Eh
Sum of electronic and thermal Enthalpies -1428.412256 Eh
Sum of electronic and thermal Free Energies -1428.509732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0319 1.6294 -1.4402 3.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4364 -127.9635 -169.2348 -14.7354 -4.4268 -13.1225

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