GENERAL INFO

Title: 000025220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 3
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: -802.133434181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7410 -1.6933 0.6025 5.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4534 -99.0324 -99.4629 -10.1354 4.0810 -0.4649

JOB |

Energies

Energy Value Units
SCF Done: -802.133435989 Eh
Zero-point correction 0.287143 Eh
Thermal correction to Energy 0.305222 Eh
Thermal correction to Enthalpy 0.306166 Eh
Thermal correction to Gibbs Free Energy 0.238205 Eh
Sum of electronic and zero-point Energies -801.846293 Eh
Sum of electronic and thermal Energies -801.828214 Eh
Sum of electronic and thermal Enthalpies -801.827270 Eh
Sum of electronic and thermal Free Energies -801.895231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7332 1.2095 1.3564 5.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3564 -99.0557 -99.4906 7.9226 8.2257 0.4531

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