GENERAL INFO

Title: 000235310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3
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: -859.900612656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8931 -3.9795 1.0784 15.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0341 -113.5648 -110.4169 8.2781 -8.4668 2.8637

JOB |

Energies

Energy Value Units
SCF Done: -859.900592324 Eh
Zero-point correction 0.265392 Eh
Thermal correction to Energy 0.283555 Eh
Thermal correction to Enthalpy 0.284500 Eh
Thermal correction to Gibbs Free Energy 0.218076 Eh
Sum of electronic and zero-point Energies -859.635201 Eh
Sum of electronic and thermal Energies -859.617037 Eh
Sum of electronic and thermal Enthalpies -859.616093 Eh
Sum of electronic and thermal Free Energies -859.682516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9138 -3.5261 1.9934 15.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8148 -111.1433 -112.0969 5.0455 -10.6652 3.0867

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