GENERAL INFO

Title: 000092692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -655.492579902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8394 -2.4095 1.9630 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0093 -94.5075 -96.3553 -3.7346 10.9880 3.5042

JOB |

Energies

Energy Value Units
SCF Done: -655.492549451 Eh
Zero-point correction 0.344232 Eh
Thermal correction to Energy 0.363602 Eh
Thermal correction to Enthalpy 0.364547 Eh
Thermal correction to Gibbs Free Energy 0.292682 Eh
Sum of electronic and zero-point Energies -655.148318 Eh
Sum of electronic and thermal Energies -655.128947 Eh
Sum of electronic and thermal Enthalpies -655.128003 Eh
Sum of electronic and thermal Free Energies -655.199868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8418 -0.3841 2.1955 3.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4052 -92.5808 -94.7035 1.1868 10.8452 -4.8335

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