GENERAL INFO

Title: 000009294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6152
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: -519.330714844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 0.9864 2.6281 3.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6363 -69.5965 -79.1632 -2.0371 -0.9664 0.3020

JOB |

Energies

Energy Value Units
SCF Done: -519.330713834 Eh
Zero-point correction 0.230266 Eh
Thermal correction to Energy 0.242553 Eh
Thermal correction to Enthalpy 0.243497 Eh
Thermal correction to Gibbs Free Energy 0.191504 Eh
Sum of electronic and zero-point Energies -519.100448 Eh
Sum of electronic and thermal Energies -519.088161 Eh
Sum of electronic and thermal Enthalpies -519.087217 Eh
Sum of electronic and thermal Free Energies -519.139210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4112 2.1342 1.9548 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3716 -71.4642 -76.9082 -2.2008 -0.7451 -3.6136

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