GENERAL INFO

Title: 000073929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 1 O 1
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: -717.982849616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8134 -0.8720 2.6917 3.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8217 -101.5987 -108.9349 -9.4092 14.4172 -0.1988

JOB |

Energies

Energy Value Units
SCF Done: -717.982927128 Eh
Zero-point correction 0.412532 Eh
Thermal correction to Energy 0.434505 Eh
Thermal correction to Enthalpy 0.435449 Eh
Thermal correction to Gibbs Free Energy 0.357064 Eh
Sum of electronic and zero-point Energies -717.570395 Eh
Sum of electronic and thermal Energies -717.548422 Eh
Sum of electronic and thermal Enthalpies -717.547478 Eh
Sum of electronic and thermal Free Energies -717.625863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8007 1.1876 2.5818 3.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5777 -101.6197 -109.1130 -11.2074 -13.8023 -0.7117

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