GENERAL INFO

Title: 000257046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162114
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: -974.093753722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0393 2.5551 1.4419 2.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2619 -133.4356 -128.2288 2.3374 2.3914 -12.2571

JOB |

Energies

Energy Value Units
SCF Done: -974.093805036 Eh
Zero-point correction 0.284117 Eh
Thermal correction to Energy 0.303123 Eh
Thermal correction to Enthalpy 0.304067 Eh
Thermal correction to Gibbs Free Energy 0.235376 Eh
Sum of electronic and zero-point Energies -973.809688 Eh
Sum of electronic and thermal Energies -973.790682 Eh
Sum of electronic and thermal Enthalpies -973.789738 Eh
Sum of electronic and thermal Free Energies -973.858429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1233 -1.8468 -2.2768 2.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2856 -124.1529 -137.1449 -0.2450 -2.8830 -10.7436

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