GENERAL INFO

Title: 000067159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 N 2 O 1
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -540.756247028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0266 1.3703 1.4829 2.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
14.6549 -58.5236 -60.7328 -0.0603 -0.1093 -3.4600

JOB |

Energies

Energy Value Units
SCF Done: -540.756299391 Eh
Zero-point correction 0.334532 Eh
Thermal correction to Energy 0.350089 Eh
Thermal correction to Enthalpy 0.351034 Eh
Thermal correction to Gibbs Free Energy 0.293048 Eh
Sum of electronic and zero-point Energies -540.421767 Eh
Sum of electronic and thermal Energies -540.406210 Eh
Sum of electronic and thermal Enthalpies -540.405266 Eh
Sum of electronic and thermal Free Energies -540.463252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 -2.1972 -1.3462 2.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
14.6540 -60.4295 -58.5597 -0.0101 0.0017 -3.3725

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