GENERAL INFO

Title: 000112485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -710.370147467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7009 -5.0312 -1.7590 7.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6404 -68.7142 -85.3496 11.3631 9.0575 -2.1708

JOB |

Energies

Energy Value Units
SCF Done: -710.370222214 Eh
Zero-point correction 0.300284 Eh
Thermal correction to Energy 0.317467 Eh
Thermal correction to Enthalpy 0.318411 Eh
Thermal correction to Gibbs Free Energy 0.255168 Eh
Sum of electronic and zero-point Energies -710.069939 Eh
Sum of electronic and thermal Energies -710.052755 Eh
Sum of electronic and thermal Enthalpies -710.051811 Eh
Sum of electronic and thermal Free Energies -710.115055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8357 -4.6062 -1.3112 7.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7875 -70.8954 -84.8346 10.8579 7.2571 -4.2028

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