GENERAL INFO

Title: 000246839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO
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: -757.255704217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9207 3.9898 0.4688 4.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5068 -121.5833 -112.0071 -17.7732 -2.1057 -1.1318

JOB |

Energies

Energy Value Units
SCF Done: -757.255634995 Eh
Zero-point correction 0.442719 Eh
Thermal correction to Energy 0.465047 Eh
Thermal correction to Enthalpy 0.465991 Eh
Thermal correction to Gibbs Free Energy 0.386954 Eh
Sum of electronic and zero-point Energies -756.812916 Eh
Sum of electronic and thermal Energies -756.790588 Eh
Sum of electronic and thermal Enthalpies -756.789644 Eh
Sum of electronic and thermal Free Energies -756.868681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9162 -4.0114 0.2539 4.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9826 -121.7699 -111.8971 -18.4513 1.2433 0.4896

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