GENERAL INFO

Title: 000289320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO2
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: -793.030936259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4027 0.4516 0.1488 2.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7291 -105.4018 -115.1375 -3.1787 3.7622 5.8197

JOB |

Energies

Energy Value Units
SCF Done: -793.030934153 Eh
Zero-point correction 0.411782 Eh
Thermal correction to Energy 0.436354 Eh
Thermal correction to Enthalpy 0.437298 Eh
Thermal correction to Gibbs Free Energy 0.354234 Eh
Sum of electronic and zero-point Energies -792.619152 Eh
Sum of electronic and thermal Energies -792.594580 Eh
Sum of electronic and thermal Enthalpies -792.593636 Eh
Sum of electronic and thermal Free Energies -792.676700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4189 -0.2201 -0.3106 2.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2709 -103.5870 -116.4806 -4.0634 -3.7949 -2.0661

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