GENERAL INFO

Title: 000256491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO2
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: -752.669495774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1438 5.3129 0.1386 5.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5428 -125.2893 -108.7679 0.6287 3.9274 0.5923

JOB |

Energies

Energy Value Units
SCF Done: -752.669503023 Eh
Zero-point correction 0.364348 Eh
Thermal correction to Energy 0.385840 Eh
Thermal correction to Enthalpy 0.386784 Eh
Thermal correction to Gibbs Free Energy 0.312806 Eh
Sum of electronic and zero-point Energies -752.305155 Eh
Sum of electronic and thermal Energies -752.283663 Eh
Sum of electronic and thermal Enthalpies -752.282719 Eh
Sum of electronic and thermal Free Energies -752.356697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7709 5.1288 0.3304 5.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9607 -126.6583 -108.9175 3.2948 4.4284 -1.9080

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