GENERAL INFO

Title: 000012460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12757
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: -596.620286939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3845 -1.2552 -0.2042 1.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2896 -87.1956 -81.0753 2.4860 2.8933 -1.2502

JOB |

Energies

Energy Value Units
SCF Done: -596.620302758 Eh
Zero-point correction 0.265193 Eh
Thermal correction to Energy 0.278363 Eh
Thermal correction to Enthalpy 0.279307 Eh
Thermal correction to Gibbs Free Energy 0.225536 Eh
Sum of electronic and zero-point Energies -596.355110 Eh
Sum of electronic and thermal Energies -596.341940 Eh
Sum of electronic and thermal Enthalpies -596.340996 Eh
Sum of electronic and thermal Free Energies -596.394767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3710 1.1656 0.5435 1.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6588 -86.5093 -81.8977 3.7523 -0.8929 -2.4590

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