GENERAL INFO

Title: 000230161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO
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: -679.947518580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3645 -3.5810 -1.2636 4.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8891 -106.3621 -102.5541 -5.5009 -1.6339 -2.8297

JOB |

Energies

Energy Value Units
SCF Done: -679.947507949 Eh
Zero-point correction 0.407067 Eh
Thermal correction to Energy 0.428498 Eh
Thermal correction to Enthalpy 0.429442 Eh
Thermal correction to Gibbs Free Energy 0.353545 Eh
Sum of electronic and zero-point Energies -679.540441 Eh
Sum of electronic and thermal Energies -679.519010 Eh
Sum of electronic and thermal Enthalpies -679.518066 Eh
Sum of electronic and thermal Free Energies -679.593963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4333 3.5304 1.3283 4.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5972 -106.7591 -102.7316 5.2897 1.6763 -3.0832

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