GENERAL INFO

Title: 000293652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31NO
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: -719.170459109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6549 -1.1763 1.4181 1.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0853 -110.0879 -111.9003 0.1762 -0.5187 0.0702

JOB |

Energies

Energy Value Units
SCF Done: -719.170440694 Eh
Zero-point correction 0.432555 Eh
Thermal correction to Energy 0.454141 Eh
Thermal correction to Enthalpy 0.455085 Eh
Thermal correction to Gibbs Free Energy 0.384949 Eh
Sum of electronic and zero-point Energies -718.737885 Eh
Sum of electronic and thermal Energies -718.716300 Eh
Sum of electronic and thermal Enthalpies -718.715356 Eh
Sum of electronic and thermal Free Energies -718.785491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6767 1.5853 0.9211 1.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0608 -110.4168 -111.5053 0.2056 0.6197 -0.5857

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