GENERAL INFO

Title: 000258330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.994439466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8549 1.5521 2.4344 3.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8073 -88.7670 -99.5522 10.0758 13.0276 0.9052

JOB |

Energies

Energy Value Units
SCF Done: -689.994431794 Eh
Zero-point correction 0.287760 Eh
Thermal correction to Energy 0.302944 Eh
Thermal correction to Enthalpy 0.303888 Eh
Thermal correction to Gibbs Free Energy 0.245383 Eh
Sum of electronic and zero-point Energies -689.706672 Eh
Sum of electronic and thermal Energies -689.691488 Eh
Sum of electronic and thermal Enthalpies -689.690544 Eh
Sum of electronic and thermal Free Energies -689.749049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8284 -2.1238 1.9805 3.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0900 -89.0730 -99.7155 12.8575 -10.0479 2.0665

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