GENERAL INFO

Title: 000044785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -612.807943630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5134 -0.5093 -0.7101 1.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1953 -76.4356 -76.0552 -0.2643 2.5120 2.7887

JOB |

Energies

Energy Value Units
SCF Done: -612.807976662 Eh
Zero-point correction 0.262542 Eh
Thermal correction to Energy 0.279000 Eh
Thermal correction to Enthalpy 0.279944 Eh
Thermal correction to Gibbs Free Energy 0.218564 Eh
Sum of electronic and zero-point Energies -612.545435 Eh
Sum of electronic and thermal Energies -612.528977 Eh
Sum of electronic and thermal Enthalpies -612.528033 Eh
Sum of electronic and thermal Free Energies -612.589413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5692 0.3421 0.7647 1.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6812 -77.7455 -75.3338 0.6372 -2.5398 2.4990

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