GENERAL INFO

Title: 000050736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2
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: -766.343547871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0968 3.3732 1.5174 3.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1557 -101.6849 -102.9398 -12.4925 -4.1480 2.0415

JOB |

Energies

Energy Value Units
SCF Done: -766.343473577 Eh
Zero-point correction 0.310862 Eh
Thermal correction to Energy 0.329752 Eh
Thermal correction to Enthalpy 0.330697 Eh
Thermal correction to Gibbs Free Energy 0.260999 Eh
Sum of electronic and zero-point Energies -766.032611 Eh
Sum of electronic and thermal Energies -766.013721 Eh
Sum of electronic and thermal Enthalpies -766.012777 Eh
Sum of electronic and thermal Free Energies -766.082474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1788 3.4327 1.3073 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1927 -102.0921 -103.3837 -13.0969 -3.3703 1.4907

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