GENERAL INFO

Title: 000089401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 6
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: -971.193504185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2715 -1.4244 -1.4191 2.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8048 -114.6700 -103.4517 -12.4620 10.0804 3.7646

JOB |

Energies

Energy Value Units
SCF Done: -971.193430354 Eh
Zero-point correction 0.261435 Eh
Thermal correction to Energy 0.281133 Eh
Thermal correction to Enthalpy 0.282077 Eh
Thermal correction to Gibbs Free Energy 0.209605 Eh
Sum of electronic and zero-point Energies -970.931995 Eh
Sum of electronic and thermal Energies -970.912297 Eh
Sum of electronic and thermal Enthalpies -970.911353 Eh
Sum of electronic and thermal Free Energies -970.983825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2743 1.8764 -0.7170 2.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9279 -102.1520 -115.0502 -3.5665 -16.1658 1.9724

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