GENERAL INFO

Title: 000176804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105424
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: -766.255361591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1309 -2.2138 0.3761 2.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8209 -97.6755 -97.9387 -4.7571 -2.7902 1.5262

JOB |

Energies

Energy Value Units
SCF Done: -766.255348503 Eh
Zero-point correction 0.307472 Eh
Thermal correction to Energy 0.327573 Eh
Thermal correction to Enthalpy 0.328517 Eh
Thermal correction to Gibbs Free Energy 0.255908 Eh
Sum of electronic and zero-point Energies -765.947877 Eh
Sum of electronic and thermal Energies -765.927775 Eh
Sum of electronic and thermal Enthalpies -765.926831 Eh
Sum of electronic and thermal Free Energies -765.999441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9503 2.0812 1.0428 2.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8888 -96.6323 -98.7427 -5.3272 1.0821 -1.1804

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