GENERAL INFO

Title: 000294300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO
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: -717.983316887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1836 -3.3197 -0.9497 3.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4122 -114.1078 -106.1041 14.8136 0.6567 0.5072

JOB |

Energies

Energy Value Units
SCF Done: -717.983265994 Eh
Zero-point correction 0.411711 Eh
Thermal correction to Energy 0.433042 Eh
Thermal correction to Enthalpy 0.433987 Eh
Thermal correction to Gibbs Free Energy 0.357546 Eh
Sum of electronic and zero-point Energies -717.571555 Eh
Sum of electronic and thermal Energies -717.550224 Eh
Sum of electronic and thermal Enthalpies -717.549279 Eh
Sum of electronic and thermal Free Energies -717.625720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1994 1.3005 -3.1925 3.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6597 -109.0851 -111.4203 8.5181 -11.7745 3.7998

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