GENERAL INFO

Title: 000243193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO2
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: -897.754623088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4643 0.5340 -2.3818 3.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8808 -110.8560 -127.4373 7.7908 -1.5882 7.9471

JOB |

Energies

Energy Value Units
SCF Done: -897.754605786 Eh
Zero-point correction 0.259453 Eh
Thermal correction to Energy 0.275584 Eh
Thermal correction to Enthalpy 0.276528 Eh
Thermal correction to Gibbs Free Energy 0.216345 Eh
Sum of electronic and zero-point Energies -897.495153 Eh
Sum of electronic and thermal Energies -897.479022 Eh
Sum of electronic and thermal Enthalpies -897.478078 Eh
Sum of electronic and thermal Free Energies -897.538261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4163 -0.5974 -2.4158 3.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5621 -111.1760 -127.3300 7.2576 1.0043 -7.8770

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