GENERAL INFO

Title: 000248751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O
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: -650.767768246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5789 4.1612 -0.1546 4.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1028 -83.6303 -92.8847 11.1634 -0.4438 -0.1393

JOB |

Energies

Energy Value Units
SCF Done: -650.767766765 Eh
Zero-point correction 0.256691 Eh
Thermal correction to Energy 0.271731 Eh
Thermal correction to Enthalpy 0.272675 Eh
Thermal correction to Gibbs Free Energy 0.215254 Eh
Sum of electronic and zero-point Energies -650.511075 Eh
Sum of electronic and thermal Energies -650.496036 Eh
Sum of electronic and thermal Enthalpies -650.495092 Eh
Sum of electronic and thermal Free Energies -650.552513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5321 -4.1926 0.0040 4.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4235 -84.2268 -92.8828 -10.9797 0.0229 0.0085

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