GENERAL INFO

Title: 000115536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108830
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: -802.296728237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4391 0.7375 0.2059 1.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4790 -104.6768 -109.2580 -5.3448 -3.5029 3.8884

JOB |

Energies

Energy Value Units
SCF Done: -802.296616526 Eh
Zero-point correction 0.290705 Eh
Thermal correction to Energy 0.307739 Eh
Thermal correction to Enthalpy 0.308684 Eh
Thermal correction to Gibbs Free Energy 0.245007 Eh
Sum of electronic and zero-point Energies -802.005912 Eh
Sum of electronic and thermal Energies -801.988877 Eh
Sum of electronic and thermal Enthalpies -801.987933 Eh
Sum of electronic and thermal Free Energies -802.051610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4479 0.7487 0.0177 1.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9859 -103.2524 -110.4660 -5.9408 -2.5080 2.8615

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