GENERAL INFO

Title: 000233531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138671
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: -714.616716824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3628 -0.0513 1.0044 1.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2706 -99.4975 -102.5640 -1.1570 5.4055 -4.5156

JOB |

Energies

Energy Value Units
SCF Done: -714.616710412 Eh
Zero-point correction 0.358905 Eh
Thermal correction to Energy 0.379690 Eh
Thermal correction to Enthalpy 0.380634 Eh
Thermal correction to Gibbs Free Energy 0.304720 Eh
Sum of electronic and zero-point Energies -714.257806 Eh
Sum of electronic and thermal Energies -714.237020 Eh
Sum of electronic and thermal Enthalpies -714.236076 Eh
Sum of electronic and thermal Free Energies -714.311991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 0.0718 -1.0035 1.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3138 -99.3169 -102.7266 1.2342 -5.3287 -4.4743

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