GENERAL INFO

Title: 000262909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.717586007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7955 -2.4945 -3.0137 3.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9173 -95.0479 -88.4541 0.8696 3.8335 -4.7397

JOB |

Energies

Energy Value Units
SCF Done: -634.717625438 Eh
Zero-point correction 0.272911 Eh
Thermal correction to Energy 0.286254 Eh
Thermal correction to Enthalpy 0.287198 Eh
Thermal correction to Gibbs Free Energy 0.233164 Eh
Sum of electronic and zero-point Energies -634.444715 Eh
Sum of electronic and thermal Energies -634.431371 Eh
Sum of electronic and thermal Enthalpies -634.430427 Eh
Sum of electronic and thermal Free Energies -634.484461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6215 -3.3172 -2.1318 3.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3776 -96.8091 -86.1837 2.0932 3.1547 -1.6778

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