GENERAL INFO

Title: 000238441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145504
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: -634.700128448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9687 2.4546 0.8444 3.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0899 -93.4821 -88.8193 -7.6687 -10.6472 -9.7932

JOB |

Energies

Energy Value Units
SCF Done: -634.700175574 Eh
Zero-point correction 0.271969 Eh
Thermal correction to Energy 0.285829 Eh
Thermal correction to Enthalpy 0.286773 Eh
Thermal correction to Gibbs Free Energy 0.228693 Eh
Sum of electronic and zero-point Energies -634.428206 Eh
Sum of electronic and thermal Energies -634.414346 Eh
Sum of electronic and thermal Enthalpies -634.413402 Eh
Sum of electronic and thermal Free Energies -634.471482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9663 2.2959 1.2173 3.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9540 -90.3144 -92.1171 -5.4408 -11.5418 -10.0780

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