GENERAL INFO

Title: 000229316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2
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: -708.700330855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6496 -1.6808 -0.1474 2.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0585 -81.4844 -95.0902 -6.1153 -4.6786 -1.1134

JOB |

Energies

Energy Value Units
SCF Done: -708.700271556 Eh
Zero-point correction 0.250022 Eh
Thermal correction to Energy 0.265629 Eh
Thermal correction to Enthalpy 0.266573 Eh
Thermal correction to Gibbs Free Energy 0.205000 Eh
Sum of electronic and zero-point Energies -708.450249 Eh
Sum of electronic and thermal Energies -708.434643 Eh
Sum of electronic and thermal Enthalpies -708.433698 Eh
Sum of electronic and thermal Free Energies -708.495271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5713 1.7561 0.1218 2.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3846 -81.1601 -95.0357 5.6512 4.6398 -1.1304

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