GENERAL INFO

Title: 000199007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 4
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: -932.576596497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1880 -2.6606 -1.9253 4.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7896 -110.8253 -113.2864 -18.4877 -15.3692 -6.0008

JOB |

Energies

Energy Value Units
SCF Done: -932.576560675 Eh
Zero-point correction 0.226753 Eh
Thermal correction to Energy 0.243083 Eh
Thermal correction to Enthalpy 0.244028 Eh
Thermal correction to Gibbs Free Energy 0.179319 Eh
Sum of electronic and zero-point Energies -932.349807 Eh
Sum of electronic and thermal Energies -932.333477 Eh
Sum of electronic and thermal Enthalpies -932.332533 Eh
Sum of electronic and thermal Free Energies -932.397242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4695 2.7713 -1.1082 4.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7742 -111.2982 -108.2127 -19.9292 9.0877 2.4882

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