GENERAL INFO

Title: 000224412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131049
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: -714.639467323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1968 0.2375 -0.8851 0.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1536 -99.2658 -101.2671 0.1327 -3.9202 -4.4862

JOB |

Energies

Energy Value Units
SCF Done: -714.639419407 Eh
Zero-point correction 0.364143 Eh
Thermal correction to Energy 0.382594 Eh
Thermal correction to Enthalpy 0.383538 Eh
Thermal correction to Gibbs Free Energy 0.315282 Eh
Sum of electronic and zero-point Energies -714.275276 Eh
Sum of electronic and thermal Energies -714.256825 Eh
Sum of electronic and thermal Enthalpies -714.255881 Eh
Sum of electronic and thermal Free Energies -714.324137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1958 0.2696 0.8762 0.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0509 -98.6754 -102.0509 -0.4995 -3.5296 4.6951

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