GENERAL INFO

Title: 000289718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183167
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: -859.837271153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2821 -2.2058 1.2166 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7630 -96.4469 -110.8733 -7.8718 -9.6512 0.9747

JOB |

Energies

Energy Value Units
SCF Done: -859.837278129 Eh
Zero-point correction 0.265599 Eh
Thermal correction to Energy 0.283350 Eh
Thermal correction to Enthalpy 0.284294 Eh
Thermal correction to Gibbs Free Energy 0.219249 Eh
Sum of electronic and zero-point Energies -859.571679 Eh
Sum of electronic and thermal Energies -859.553929 Eh
Sum of electronic and thermal Enthalpies -859.552984 Eh
Sum of electronic and thermal Free Energies -859.618029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3497 -1.8374 -1.6704 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5888 -97.6017 -111.4888 9.8818 -5.7390 3.2437

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