GENERAL INFO

Title: 000160155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 5
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: -952.537060006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8041 -3.4035 3.3421 6.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9419 -109.3690 -114.0923 5.8930 14.6043 -6.6079

JOB |

Energies

Energy Value Units
SCF Done: -952.537097879 Eh
Zero-point correction 0.297912 Eh
Thermal correction to Energy 0.317207 Eh
Thermal correction to Enthalpy 0.318151 Eh
Thermal correction to Gibbs Free Energy 0.249529 Eh
Sum of electronic and zero-point Energies -952.239186 Eh
Sum of electronic and thermal Energies -952.219891 Eh
Sum of electronic and thermal Enthalpies -952.218947 Eh
Sum of electronic and thermal Free Energies -952.287568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1691 -3.5920 3.7784 6.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7234 -114.0033 -112.8380 9.4335 11.9973 -7.5439

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