GENERAL INFO

Title: 000218242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129612
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: -688.793168663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8933 -3.3656 -1.5539 6.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8135 -88.2466 -99.0542 -11.4521 0.0873 3.1168

JOB |

Energies

Energy Value Units
SCF Done: -688.793135351 Eh
Zero-point correction 0.263624 Eh
Thermal correction to Energy 0.279110 Eh
Thermal correction to Enthalpy 0.280054 Eh
Thermal correction to Gibbs Free Energy 0.218576 Eh
Sum of electronic and zero-point Energies -688.529511 Eh
Sum of electronic and thermal Energies -688.514025 Eh
Sum of electronic and thermal Enthalpies -688.513081 Eh
Sum of electronic and thermal Free Energies -688.574560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9123 -3.2620 -1.7078 6.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5580 -89.0751 -98.7057 -12.2783 -1.2216 3.6818

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