GENERAL INFO

Title: 000214933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127698
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: -793.116492406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 1.0557 -1.0091 1.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1538 -113.0974 -117.3653 -3.8021 -2.1762 0.1641

JOB |

Energies

Energy Value Units
SCF Done: -793.116475101 Eh
Zero-point correction 0.417404 Eh
Thermal correction to Energy 0.439037 Eh
Thermal correction to Enthalpy 0.439981 Eh
Thermal correction to Gibbs Free Energy 0.364865 Eh
Sum of electronic and zero-point Energies -792.699071 Eh
Sum of electronic and thermal Energies -792.677438 Eh
Sum of electronic and thermal Enthalpies -792.676494 Eh
Sum of electronic and thermal Free Energies -792.751610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 1.2549 -0.7359 1.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2850 -112.9469 -117.5259 -3.9615 -1.8233 1.0533

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