GENERAL INFO

Title: 000049192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29885
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: -802.260620136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9762 -0.8792 -0.0724 1.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3359 -106.7817 -110.2248 -6.4969 -1.3248 0.4188

JOB |

Energies

Energy Value Units
SCF Done: -802.260611114 Eh
Zero-point correction 0.287174 Eh
Thermal correction to Energy 0.305445 Eh
Thermal correction to Enthalpy 0.306389 Eh
Thermal correction to Gibbs Free Energy 0.241123 Eh
Sum of electronic and zero-point Energies -801.973437 Eh
Sum of electronic and thermal Energies -801.955166 Eh
Sum of electronic and thermal Enthalpies -801.954222 Eh
Sum of electronic and thermal Free Energies -802.019488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9560 0.9040 0.0050 1.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2702 -107.1110 -110.1797 6.5081 1.3205 0.4619

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