GENERAL INFO

Title: 000206553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.618770327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8675 -1.0498 -1.5228 2.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2845 -110.2322 -103.0592 -1.8169 -5.9645 3.5887

JOB |

Energies

Energy Value Units
SCF Done: -753.618767367 Eh
Zero-point correction 0.375769 Eh
Thermal correction to Energy 0.395092 Eh
Thermal correction to Enthalpy 0.396036 Eh
Thermal correction to Gibbs Free Energy 0.325381 Eh
Sum of electronic and zero-point Energies -753.242998 Eh
Sum of electronic and thermal Energies -753.223675 Eh
Sum of electronic and thermal Enthalpies -753.222731 Eh
Sum of electronic and thermal Free Energies -753.293386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8944 -0.1715 -1.8280 2.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7649 -111.6240 -103.1844 4.3951 6.0426 2.6912

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