GENERAL INFO

Title: 000124618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 3
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: -820.670618911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6706 -1.8331 -0.4654 3.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4415 -85.0299 -107.5552 -5.6364 2.8442 -1.6629

JOB |

Energies

Energy Value Units
SCF Done: -820.670577525 Eh
Zero-point correction 0.239374 Eh
Thermal correction to Energy 0.255490 Eh
Thermal correction to Enthalpy 0.256434 Eh
Thermal correction to Gibbs Free Energy 0.196831 Eh
Sum of electronic and zero-point Energies -820.431203 Eh
Sum of electronic and thermal Energies -820.415088 Eh
Sum of electronic and thermal Enthalpies -820.414144 Eh
Sum of electronic and thermal Free Energies -820.473747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5335 2.0026 0.5281 3.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0161 -84.0674 -107.6813 5.8999 -2.5069 -1.2716

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