GENERAL INFO

Title: 000050416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32871
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: -766.323062271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0314 -0.6784 2.8072 2.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4854 -92.0160 -102.2948 4.2439 -1.9336 -6.2327

JOB |

Energies

Energy Value Units
SCF Done: -766.322964127 Eh
Zero-point correction 0.310455 Eh
Thermal correction to Energy 0.328934 Eh
Thermal correction to Enthalpy 0.329878 Eh
Thermal correction to Gibbs Free Energy 0.262919 Eh
Sum of electronic and zero-point Energies -766.012509 Eh
Sum of electronic and thermal Energies -765.994030 Eh
Sum of electronic and thermal Enthalpies -765.993086 Eh
Sum of electronic and thermal Free Energies -766.060045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -1.1434 2.6520 2.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0669 -90.8935 -103.8334 4.7537 -2.1360 -4.0839

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