GENERAL INFO

Title: 000085534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -596.675781254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1777 -2.1545 3.3554 3.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2753 -78.7597 -91.0930 -3.6157 9.1496 1.4031

JOB |

Energies

Energy Value Units
SCF Done: -596.675800429 Eh
Zero-point correction 0.262962 Eh
Thermal correction to Energy 0.278138 Eh
Thermal correction to Enthalpy 0.279083 Eh
Thermal correction to Gibbs Free Energy 0.220352 Eh
Sum of electronic and zero-point Energies -596.412839 Eh
Sum of electronic and thermal Energies -596.397662 Eh
Sum of electronic and thermal Enthalpies -596.396718 Eh
Sum of electronic and thermal Free Energies -596.455449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1966 2.1771 3.1242 3.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8817 -74.5630 -92.9072 -2.7458 -7.5309 1.1336

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