GENERAL INFO

Title: 000259065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO2
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: -714.657702567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3063 -1.4455 -1.6891 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4455 -103.1186 -101.3590 -0.9598 -3.5548 -4.0663

JOB |

Energies

Energy Value Units
SCF Done: -714.657704636 Eh
Zero-point correction 0.364566 Eh
Thermal correction to Energy 0.383173 Eh
Thermal correction to Enthalpy 0.384117 Eh
Thermal correction to Gibbs Free Energy 0.316170 Eh
Sum of electronic and zero-point Energies -714.293139 Eh
Sum of electronic and thermal Energies -714.274532 Eh
Sum of electronic and thermal Enthalpies -714.273588 Eh
Sum of electronic and thermal Free Energies -714.341535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4047 1.4520 -1.6023 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4712 -103.4083 -101.1225 -1.8869 3.7617 3.8410

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