GENERAL INFO

Title: 000023466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -670.398135561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9082 -2.2452 -2.2902 3.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3870 -88.7184 -97.3734 -1.2749 2.0612 2.1665

JOB |

Energies

Energy Value Units
SCF Done: -670.398122751 Eh
Zero-point correction 0.232033 Eh
Thermal correction to Energy 0.245791 Eh
Thermal correction to Enthalpy 0.246736 Eh
Thermal correction to Gibbs Free Energy 0.190413 Eh
Sum of electronic and zero-point Energies -670.166090 Eh
Sum of electronic and thermal Energies -670.152331 Eh
Sum of electronic and thermal Enthalpies -670.151387 Eh
Sum of electronic and thermal Free Energies -670.207710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8162 -2.8761 1.4737 3.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1486 -87.9980 -98.3043 -0.0187 1.3884 0.7689

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