GENERAL INFO

Title: 000279534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O
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: -612.619435418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7029 -4.4102 0.7699 4.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6483 -91.8593 -84.1323 4.5128 2.7073 6.2788

JOB |

Energies

Energy Value Units
SCF Done: -612.619451896 Eh
Zero-point correction 0.250017 Eh
Thermal correction to Energy 0.264281 Eh
Thermal correction to Enthalpy 0.265225 Eh
Thermal correction to Gibbs Free Energy 0.208442 Eh
Sum of electronic and zero-point Energies -612.369435 Eh
Sum of electronic and thermal Energies -612.355171 Eh
Sum of electronic and thermal Enthalpies -612.354227 Eh
Sum of electronic and thermal Free Energies -612.411010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 -4.5312 0.0112 4.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2605 -91.9123 -82.4174 5.6276 2.4917 4.1475

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