GENERAL INFO

Title: 000049296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29850
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: -802.271787146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1602 -1.6053 0.4375 1.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0888 -100.7253 -109.7691 -8.7896 -1.0058 -1.8786

JOB |

Energies

Energy Value Units
SCF Done: -802.271734776 Eh
Zero-point correction 0.286855 Eh
Thermal correction to Energy 0.305357 Eh
Thermal correction to Enthalpy 0.306301 Eh
Thermal correction to Gibbs Free Energy 0.239808 Eh
Sum of electronic and zero-point Energies -801.984880 Eh
Sum of electronic and thermal Energies -801.966378 Eh
Sum of electronic and thermal Enthalpies -801.965434 Eh
Sum of electronic and thermal Free Energies -802.031927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1136 1.5990 -0.4739 1.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9377 -104.1974 -109.7303 8.9674 0.2750 -2.2035

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