GENERAL INFO

Title: 000261370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.908976945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2210 2.8891 -1.4704 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1987 -117.2319 -119.8912 -19.6812 -2.1437 7.8668

JOB |

Energies

Energy Value Units
SCF Done: -897.908952885 Eh
Zero-point correction 0.270646 Eh
Thermal correction to Energy 0.289211 Eh
Thermal correction to Enthalpy 0.290155 Eh
Thermal correction to Gibbs Free Energy 0.221649 Eh
Sum of electronic and zero-point Energies -897.638307 Eh
Sum of electronic and thermal Energies -897.619742 Eh
Sum of electronic and thermal Enthalpies -897.618798 Eh
Sum of electronic and thermal Free Energies -897.687304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2001 -3.0686 1.0493 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2311 -120.0229 -117.8356 19.4516 4.4700 6.9702

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