GENERAL INFO

Title: 000144532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
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: -709.601887472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5911 -3.7023 -0.3132 4.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6381 -102.9505 -99.5980 16.4225 0.3251 4.2839

JOB |

Energies

Energy Value Units
SCF Done: -709.601913798 Eh
Zero-point correction 0.257216 Eh
Thermal correction to Energy 0.272883 Eh
Thermal correction to Enthalpy 0.273828 Eh
Thermal correction to Gibbs Free Energy 0.214156 Eh
Sum of electronic and zero-point Energies -709.344697 Eh
Sum of electronic and thermal Energies -709.329030 Eh
Sum of electronic and thermal Enthalpies -709.328086 Eh
Sum of electronic and thermal Free Energies -709.387758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6647 -3.6599 -0.1503 4.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0283 -103.4915 -100.0720 16.2541 -0.9218 4.7797

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