GENERAL INFO

Title: 000295649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O
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: -688.801345752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6090 -1.3799 3.6268 3.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4284 -88.8969 -95.4048 4.4606 -17.9461 1.0725

JOB |

Energies

Energy Value Units
SCF Done: -688.801304353 Eh
Zero-point correction 0.263309 Eh
Thermal correction to Energy 0.279171 Eh
Thermal correction to Enthalpy 0.280115 Eh
Thermal correction to Gibbs Free Energy 0.218262 Eh
Sum of electronic and zero-point Energies -688.537996 Eh
Sum of electronic and thermal Energies -688.522133 Eh
Sum of electronic and thermal Enthalpies -688.521189 Eh
Sum of electronic and thermal Free Energies -688.583042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 0.8222 -3.7941 3.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7919 -88.9144 -95.3206 -1.7723 17.9677 0.6947

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