GENERAL INFO

Title: 000047258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -597.840962734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7830 -0.0345 2.5216 3.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9832 -81.8879 -84.9887 -9.2545 -2.5169 -7.1301

JOB |

Energies

Energy Value Units
SCF Done: -597.840946572 Eh
Zero-point correction 0.286640 Eh
Thermal correction to Energy 0.301677 Eh
Thermal correction to Enthalpy 0.302621 Eh
Thermal correction to Gibbs Free Energy 0.242909 Eh
Sum of electronic and zero-point Energies -597.554306 Eh
Sum of electronic and thermal Energies -597.539269 Eh
Sum of electronic and thermal Enthalpies -597.538325 Eh
Sum of electronic and thermal Free Energies -597.598038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8773 -0.2305 2.4030 3.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8385 -83.3275 -82.7359 -9.6853 1.7998 6.8080

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