GENERAL INFO

Title: 000026050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 1
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: -519.305897302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5122 -0.6332 0.2462 1.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3371 -69.9308 -76.0599 -0.7128 -1.5536 0.7602

JOB |

Energies

Energy Value Units
SCF Done: -519.305887990 Eh
Zero-point correction 0.229527 Eh
Thermal correction to Energy 0.242078 Eh
Thermal correction to Enthalpy 0.243022 Eh
Thermal correction to Gibbs Free Energy 0.189533 Eh
Sum of electronic and zero-point Energies -519.076361 Eh
Sum of electronic and thermal Energies -519.063810 Eh
Sum of electronic and thermal Enthalpies -519.062866 Eh
Sum of electronic and thermal Free Energies -519.116355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5208 0.6035 0.2654 1.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9121 -69.8780 -76.2411 -1.0544 0.9631 -0.1257

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