GENERAL INFO

Title: 000125598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 8
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: -1084.60188236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8618 0.1122 7.3554 7.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2018 -125.1641 -113.3691 -12.7070 -6.9991 0.5137

JOB |

Energies

Energy Value Units
SCF Done: -1084.60186803 Eh
Zero-point correction 0.286780 Eh
Thermal correction to Energy 0.307589 Eh
Thermal correction to Enthalpy 0.308534 Eh
Thermal correction to Gibbs Free Energy 0.236200 Eh
Sum of electronic and zero-point Energies -1084.315089 Eh
Sum of electronic and thermal Energies -1084.294279 Eh
Sum of electronic and thermal Enthalpies -1084.293334 Eh
Sum of electronic and thermal Free Energies -1084.365668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7121 -0.1653 7.3704 7.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7274 -128.1914 -113.8516 -9.5619 -6.9928 -1.8968

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