GENERAL INFO

Title: 000221611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO6
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: -971.157918035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8076 3.5875 1.2933 5.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6923 -109.4180 -106.7564 -13.1143 1.0243 -1.4640

JOB |

Energies

Energy Value Units
SCF Done: -971.157900554 Eh
Zero-point correction 0.259266 Eh
Thermal correction to Energy 0.279911 Eh
Thermal correction to Enthalpy 0.280855 Eh
Thermal correction to Gibbs Free Energy 0.207439 Eh
Sum of electronic and zero-point Energies -970.898635 Eh
Sum of electronic and thermal Energies -970.877989 Eh
Sum of electronic and thermal Enthalpies -970.877045 Eh
Sum of electronic and thermal Free Energies -970.950462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5204 4.0796 -0.0304 5.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5833 -112.6946 -106.9145 12.0459 4.0387 -0.4551

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