GENERAL INFO

Title: 000223954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO2
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: -753.845129339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9396 0.4205 2.3573 2.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5270 -104.1879 -109.3271 5.3561 4.6368 -1.3080

JOB |

Energies

Energy Value Units
SCF Done: -753.845146816 Eh
Zero-point correction 0.387770 Eh
Thermal correction to Energy 0.409244 Eh
Thermal correction to Enthalpy 0.410188 Eh
Thermal correction to Gibbs Free Energy 0.334079 Eh
Sum of electronic and zero-point Energies -753.457377 Eh
Sum of electronic and thermal Energies -753.435903 Eh
Sum of electronic and thermal Enthalpies -753.434958 Eh
Sum of electronic and thermal Free Energies -753.511068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7759 -1.0878 2.1979 2.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5456 -104.6918 -110.1797 1.5953 6.2215 1.9539

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