GENERAL INFO

Title: 000259075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160520
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: -714.657592276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3476 1.4735 1.4720 2.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4075 -103.2707 -100.1858 1.2183 3.3807 -2.9372

JOB |

Energies

Energy Value Units
SCF Done: -714.657616360 Eh
Zero-point correction 0.364525 Eh
Thermal correction to Energy 0.383161 Eh
Thermal correction to Enthalpy 0.384106 Eh
Thermal correction to Gibbs Free Energy 0.315784 Eh
Sum of electronic and zero-point Energies -714.293091 Eh
Sum of electronic and thermal Energies -714.274455 Eh
Sum of electronic and thermal Enthalpies -714.273511 Eh
Sum of electronic and thermal Free Energies -714.341832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4130 1.4673 1.4156 2.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3281 -103.4443 -100.2554 1.7699 3.5516 -2.9118

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