GENERAL INFO

Title: 000296774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189482
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: -634.667118785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3320 -2.2790 1.8240 3.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0465 -89.8224 -90.8306 -0.6755 0.7806 -2.9040

JOB |

Energies

Energy Value Units
SCF Done: -634.667048229 Eh
Zero-point correction 0.272477 Eh
Thermal correction to Energy 0.285851 Eh
Thermal correction to Enthalpy 0.286795 Eh
Thermal correction to Gibbs Free Energy 0.230935 Eh
Sum of electronic and zero-point Energies -634.394571 Eh
Sum of electronic and thermal Energies -634.381198 Eh
Sum of electronic and thermal Enthalpies -634.380253 Eh
Sum of electronic and thermal Free Energies -634.436113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3367 -2.9131 -0.1494 3.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5141 -87.2615 -93.2447 0.5116 0.1362 0.4153

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