GENERAL INFO

Title: 000032183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 3
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: -897.979834544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4597 1.7641 -0.8864 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4865 -117.6459 -109.3006 -6.7493 4.2788 5.4599

JOB |

Energies

Energy Value Units
SCF Done: -897.979812469 Eh
Zero-point correction 0.273078 Eh
Thermal correction to Energy 0.290887 Eh
Thermal correction to Enthalpy 0.291832 Eh
Thermal correction to Gibbs Free Energy 0.223340 Eh
Sum of electronic and zero-point Energies -897.706734 Eh
Sum of electronic and thermal Energies -897.688925 Eh
Sum of electronic and thermal Enthalpies -897.687981 Eh
Sum of electronic and thermal Free Energies -897.756472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 1.8792 -0.7063 2.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1940 -119.9089 -108.4155 -6.2570 3.1800 4.9655

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