GENERAL INFO

Title: 000297463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO
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: -638.254063160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4460 -0.0736 -0.2818 1.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6862 -93.9912 -92.4308 1.1059 -1.2829 -0.3819

JOB |

Energies

Energy Value Units
SCF Done: -638.254083623 Eh
Zero-point correction 0.339417 Eh
Thermal correction to Energy 0.354571 Eh
Thermal correction to Enthalpy 0.355516 Eh
Thermal correction to Gibbs Free Energy 0.296515 Eh
Sum of electronic and zero-point Energies -637.914667 Eh
Sum of electronic and thermal Energies -637.899512 Eh
Sum of electronic and thermal Enthalpies -637.898568 Eh
Sum of electronic and thermal Free Energies -637.957569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 -0.0938 0.2719 1.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6952 -94.0255 -92.4469 -1.1565 -1.3099 0.3546

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