GENERAL INFO

Title: 000285475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179273
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: -974.105506301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7832 1.6219 -0.1666 2.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1796 -111.3374 -132.5084 -19.6796 2.1281 -1.9954

JOB |

Energies

Energy Value Units
SCF Done: -974.105510292 Eh
Zero-point correction 0.284054 Eh
Thermal correction to Energy 0.303389 Eh
Thermal correction to Enthalpy 0.304333 Eh
Thermal correction to Gibbs Free Energy 0.234138 Eh
Sum of electronic and zero-point Energies -973.821457 Eh
Sum of electronic and thermal Energies -973.802121 Eh
Sum of electronic and thermal Enthalpies -973.801177 Eh
Sum of electronic and thermal Free Energies -973.871372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8178 1.5917 0.0269 2.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3765 -112.1330 -132.7026 19.4796 0.1921 0.0195

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