GENERAL INFO

Title: 000150564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99867
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: -802.157548202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6478 -4.0699 -2.3405 4.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8393 -120.6365 -103.8385 16.2382 -1.6638 -1.7831

JOB |

Energies

Energy Value Units
SCF Done: -802.157511809 Eh
Zero-point correction 0.286669 Eh
Thermal correction to Energy 0.304461 Eh
Thermal correction to Enthalpy 0.305406 Eh
Thermal correction to Gibbs Free Energy 0.238659 Eh
Sum of electronic and zero-point Energies -801.870843 Eh
Sum of electronic and thermal Energies -801.853050 Eh
Sum of electronic and thermal Enthalpies -801.852106 Eh
Sum of electronic and thermal Free Energies -801.918853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6808 3.8459 2.6842 4.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1933 -116.9879 -104.0314 -17.1848 2.5379 -5.4912

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