GENERAL INFO

Title: 000135551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.549568248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0488 3.0735 3.1453 5.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2790 -98.9425 -100.6474 -12.1852 -4.9568 3.5467

JOB |

Energies

Energy Value Units
SCF Done: -766.549575652 Eh
Zero-point correction 0.325815 Eh
Thermal correction to Energy 0.345438 Eh
Thermal correction to Enthalpy 0.346382 Eh
Thermal correction to Gibbs Free Energy 0.274133 Eh
Sum of electronic and zero-point Energies -766.223760 Eh
Sum of electronic and thermal Energies -766.204137 Eh
Sum of electronic and thermal Enthalpies -766.203193 Eh
Sum of electronic and thermal Free Energies -766.275443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9782 -4.2241 -1.3870 5.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2625 -97.2587 -102.8971 14.1813 -1.3504 2.4044

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