GENERAL INFO

Title: 000222744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO
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: -678.693244014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3296 0.8791 -0.0373 0.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2422 -99.6436 -103.3660 -0.3181 -3.0438 0.2778

JOB |

Energies

Energy Value Units
SCF Done: -678.693221237 Eh
Zero-point correction 0.385741 Eh
Thermal correction to Energy 0.404254 Eh
Thermal correction to Enthalpy 0.405199 Eh
Thermal correction to Gibbs Free Energy 0.338955 Eh
Sum of electronic and zero-point Energies -678.307480 Eh
Sum of electronic and thermal Energies -678.288967 Eh
Sum of electronic and thermal Enthalpies -678.288023 Eh
Sum of electronic and thermal Free Energies -678.354266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3436 -0.8267 -0.2850 0.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1500 -99.8679 -103.3203 -0.9593 2.6950 0.8175

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