GENERAL INFO

Title: 000281071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO2
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: -713.441968493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1421 -2.3034 0.5663 2.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3873 -102.0148 -93.4042 -0.9262 0.7148 4.8275

JOB |

Energies

Energy Value Units
SCF Done: -713.441880280 Eh
Zero-point correction 0.343917 Eh
Thermal correction to Energy 0.360169 Eh
Thermal correction to Enthalpy 0.361113 Eh
Thermal correction to Gibbs Free Energy 0.299947 Eh
Sum of electronic and zero-point Energies -713.097964 Eh
Sum of electronic and thermal Energies -713.081711 Eh
Sum of electronic and thermal Enthalpies -713.080767 Eh
Sum of electronic and thermal Free Energies -713.141934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8736 -1.9434 1.0533 2.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6633 -99.3984 -95.9200 1.3227 -2.0892 5.9976

Report data Creative Commons License
This HTML file Creative Commons License