GENERAL INFO

Title: 000239254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.841350315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2491 1.8480 1.1518 2.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7554 -92.3770 -98.0905 2.3579 0.4005 -2.7520

JOB |

Energies

Energy Value Units
SCF Done: -709.841332047 Eh
Zero-point correction 0.271840 Eh
Thermal correction to Energy 0.288465 Eh
Thermal correction to Enthalpy 0.289409 Eh
Thermal correction to Gibbs Free Energy 0.226217 Eh
Sum of electronic and zero-point Energies -709.569492 Eh
Sum of electronic and thermal Energies -709.552867 Eh
Sum of electronic and thermal Enthalpies -709.551923 Eh
Sum of electronic and thermal Free Energies -709.615116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2125 1.8762 1.1460 2.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9843 -92.4197 -98.3113 2.2487 1.0977 -2.7504

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