GENERAL INFO

Title: 000291573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181785
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: -859.898987192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9949 -4.4914 1.9604 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0214 -113.9655 -106.6068 8.4614 -2.6437 0.3434

JOB |

Energies

Energy Value Units
SCF Done: -859.898911030 Eh
Zero-point correction 0.268994 Eh
Thermal correction to Energy 0.285135 Eh
Thermal correction to Enthalpy 0.286079 Eh
Thermal correction to Gibbs Free Energy 0.223049 Eh
Sum of electronic and zero-point Energies -859.629917 Eh
Sum of electronic and thermal Energies -859.613776 Eh
Sum of electronic and thermal Enthalpies -859.612832 Eh
Sum of electronic and thermal Free Energies -859.675862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1632 4.8509 -0.3500 5.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4366 -112.1099 -107.9858 8.9574 -0.8501 3.3010

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