GENERAL INFO

Title: 000294557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25NO
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: -563.347970709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2210 -1.7064 -0.0503 2.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8621 -92.7621 -85.6280 6.0110 -1.0873 2.7783

JOB |

Energies

Energy Value Units
SCF Done: -563.347930021 Eh
Zero-point correction 0.344423 Eh
Thermal correction to Energy 0.362428 Eh
Thermal correction to Enthalpy 0.363372 Eh
Thermal correction to Gibbs Free Energy 0.296259 Eh
Sum of electronic and zero-point Energies -563.003507 Eh
Sum of electronic and thermal Energies -562.985502 Eh
Sum of electronic and thermal Enthalpies -562.984558 Eh
Sum of electronic and thermal Free Energies -563.051671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9902 -1.8451 -0.1501 2.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4978 -94.1412 -85.4024 4.3312 -0.8790 2.4245

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