GENERAL INFO

Title: 000262613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.728425976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0143 0.2034 4.0116 4.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2726 -83.8773 -96.3661 1.3329 -4.9145 -2.0190

JOB |

Energies

Energy Value Units
SCF Done: -634.728345785 Eh
Zero-point correction 0.271824 Eh
Thermal correction to Energy 0.285915 Eh
Thermal correction to Enthalpy 0.286859 Eh
Thermal correction to Gibbs Free Energy 0.229814 Eh
Sum of electronic and zero-point Energies -634.456522 Eh
Sum of electronic and thermal Energies -634.442431 Eh
Sum of electronic and thermal Enthalpies -634.441487 Eh
Sum of electronic and thermal Free Energies -634.498531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1865 1.3804 3.9011 4.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3204 -84.9289 -93.4967 3.7039 5.2896 -2.8984

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