GENERAL INFO

Title: 000257106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3
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: -974.059235808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2610 -5.1410 -0.0119 5.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4719 -135.9759 -124.2235 13.0074 3.7147 4.7412

JOB |

Energies

Energy Value Units
SCF Done: -974.059247034 Eh
Zero-point correction 0.283422 Eh
Thermal correction to Energy 0.302589 Eh
Thermal correction to Enthalpy 0.303533 Eh
Thermal correction to Gibbs Free Energy 0.233918 Eh
Sum of electronic and zero-point Energies -973.775826 Eh
Sum of electronic and thermal Energies -973.756658 Eh
Sum of electronic and thermal Enthalpies -973.755714 Eh
Sum of electronic and thermal Free Energies -973.825329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9052 5.0344 0.5765 5.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8107 -130.8293 -125.6409 16.3434 -0.5576 -5.5137

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