GENERAL INFO

Title: 000261346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.744565931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4121 1.9427 -2.8914 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1732 -106.2178 -97.3628 -0.7614 0.1970 -9.4986

JOB |

Energies

Energy Value Units
SCF Done: -784.744532656 Eh
Zero-point correction 0.261646 Eh
Thermal correction to Energy 0.278221 Eh
Thermal correction to Enthalpy 0.279165 Eh
Thermal correction to Gibbs Free Energy 0.215747 Eh
Sum of electronic and zero-point Energies -784.482887 Eh
Sum of electronic and thermal Energies -784.466311 Eh
Sum of electronic and thermal Enthalpies -784.465367 Eh
Sum of electronic and thermal Free Energies -784.528785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3358 3.4917 0.0068 3.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2398 -91.2943 -112.2621 0.5514 0.0825 0.0196

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