GENERAL INFO

Title: 000217691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132326
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: -973.985369363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6353 1.5078 0.9131 2.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9537 -135.2455 -126.3860 5.8078 6.0807 7.3354

JOB |

Energies

Energy Value Units
SCF Done: -973.985380705 Eh
Zero-point correction 0.283680 Eh
Thermal correction to Energy 0.301910 Eh
Thermal correction to Enthalpy 0.302854 Eh
Thermal correction to Gibbs Free Energy 0.236105 Eh
Sum of electronic and zero-point Energies -973.701701 Eh
Sum of electronic and thermal Energies -973.683471 Eh
Sum of electronic and thermal Enthalpies -973.682526 Eh
Sum of electronic and thermal Free Energies -973.749276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6381 -1.5864 0.7624 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0934 -133.7912 -127.8013 6.4704 -5.4917 -8.1042

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