GENERAL INFO

Title: 000065859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39821
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: -766.287657622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 -1.1724 0.7066 1.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0462 -93.9638 -106.0486 6.0544 -1.5522 5.8992

JOB |

Energies

Energy Value Units
SCF Done: -766.287585427 Eh
Zero-point correction 0.314654 Eh
Thermal correction to Energy 0.331336 Eh
Thermal correction to Enthalpy 0.332280 Eh
Thermal correction to Gibbs Free Energy 0.268747 Eh
Sum of electronic and zero-point Energies -765.972931 Eh
Sum of electronic and thermal Energies -765.956249 Eh
Sum of electronic and thermal Enthalpies -765.955305 Eh
Sum of electronic and thermal Free Energies -766.018839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4492 -0.4799 1.2858 1.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7491 -92.9082 -107.2024 3.7338 -4.7997 -4.4914

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