GENERAL INFO

Title: 000188573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117693
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: -802.218935893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2903 1.9175 -1.1507 2.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9578 -98.0237 -112.4266 6.0189 -1.5514 3.4819

JOB |

Energies

Energy Value Units
SCF Done: -802.218946168 Eh
Zero-point correction 0.291545 Eh
Thermal correction to Energy 0.307765 Eh
Thermal correction to Enthalpy 0.308709 Eh
Thermal correction to Gibbs Free Energy 0.247347 Eh
Sum of electronic and zero-point Energies -801.927401 Eh
Sum of electronic and thermal Energies -801.911182 Eh
Sum of electronic and thermal Enthalpies -801.910237 Eh
Sum of electronic and thermal Free Energies -801.971600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4216 -2.0674 -0.7950 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7375 -96.3538 -110.1018 5.0262 2.7774 -4.0985

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