GENERAL INFO

Title: 000048802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30085
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: -802.267758958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4096 -0.5031 0.0822 2.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5753 -106.9421 -105.9414 2.5080 5.1304 0.2785

JOB |

Energies

Energy Value Units
SCF Done: -802.267663866 Eh
Zero-point correction 0.285831 Eh
Thermal correction to Energy 0.303144 Eh
Thermal correction to Enthalpy 0.304088 Eh
Thermal correction to Gibbs Free Energy 0.240646 Eh
Sum of electronic and zero-point Energies -801.981833 Eh
Sum of electronic and thermal Energies -801.964520 Eh
Sum of electronic and thermal Enthalpies -801.963576 Eh
Sum of electronic and thermal Free Energies -802.027017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3258 0.8078 0.0842 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2355 -106.3465 -106.0428 2.7913 -5.1296 -0.8500

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