GENERAL INFO

Title: 000135708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68754
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: -802.151446910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9490 -1.5778 -2.4952 3.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6099 -111.5968 -106.7505 -0.0250 8.3572 -3.7349

JOB |

Energies

Energy Value Units
SCF Done: -802.151369161 Eh
Zero-point correction 0.285961 Eh
Thermal correction to Energy 0.304312 Eh
Thermal correction to Enthalpy 0.305256 Eh
Thermal correction to Gibbs Free Energy 0.236901 Eh
Sum of electronic and zero-point Energies -801.865408 Eh
Sum of electronic and thermal Energies -801.847057 Eh
Sum of electronic and thermal Enthalpies -801.846113 Eh
Sum of electronic and thermal Free Energies -801.914468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9876 2.1537 2.0002 3.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9604 -112.3113 -106.7878 -3.4880 -5.8039 -1.9676

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