GENERAL INFO

Title: 000115552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89960
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: -802.275029304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8374 0.5665 0.1435 1.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4573 -102.1961 -109.2865 -2.3543 -1.3490 4.1502

JOB |

Energies

Energy Value Units
SCF Done: -802.275055589 Eh
Zero-point correction 0.289303 Eh
Thermal correction to Energy 0.306773 Eh
Thermal correction to Enthalpy 0.307717 Eh
Thermal correction to Gibbs Free Energy 0.243001 Eh
Sum of electronic and zero-point Energies -801.985753 Eh
Sum of electronic and thermal Energies -801.968283 Eh
Sum of electronic and thermal Enthalpies -801.967339 Eh
Sum of electronic and thermal Free Energies -802.032055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7619 0.7670 -0.1570 1.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3002 -101.5041 -109.6143 1.3526 -0.7957 -3.9378

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