GENERAL INFO

Title: 000194592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115395
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: -1084.52783996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2931 -4.6884 1.2636 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7993 -114.3758 -112.1731 -6.3755 -15.6936 7.3048

JOB |

Energies

Energy Value Units
SCF Done: -1084.52794962 Eh
Zero-point correction 0.282983 Eh
Thermal correction to Energy 0.304315 Eh
Thermal correction to Enthalpy 0.305259 Eh
Thermal correction to Gibbs Free Energy 0.230947 Eh
Sum of electronic and zero-point Energies -1084.244967 Eh
Sum of electronic and thermal Energies -1084.223635 Eh
Sum of electronic and thermal Enthalpies -1084.222690 Eh
Sum of electronic and thermal Free Energies -1084.297003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1327 3.3490 -3.0801 5.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3822 -113.1516 -117.2169 14.7170 11.8747 4.4079

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