GENERAL INFO

Title: 000196123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118323
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: -1084.60365107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8331 -0.8632 2.3526 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3469 -110.4403 -123.9886 4.7594 11.0702 -6.8035

JOB |

Energies

Energy Value Units
SCF Done: -1084.60363830 Eh
Zero-point correction 0.285387 Eh
Thermal correction to Energy 0.307355 Eh
Thermal correction to Enthalpy 0.308299 Eh
Thermal correction to Gibbs Free Energy 0.232561 Eh
Sum of electronic and zero-point Energies -1084.318251 Eh
Sum of electronic and thermal Energies -1084.296283 Eh
Sum of electronic and thermal Enthalpies -1084.295339 Eh
Sum of electronic and thermal Free Energies -1084.371077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4799 1.8346 2.4592 3.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3958 -103.1228 -126.4536 -1.4615 -8.7239 -7.3839

Report data Creative Commons License
This HTML file Creative Commons License