GENERAL INFO

Title: 000057253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -894.517202029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2370 -4.1740 -0.5517 4.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9004 -111.1354 -117.1475 -5.8831 -9.5383 -0.5942

JOB |

Energies

Energy Value Units
SCF Done: -894.517285941 Eh
Zero-point correction 0.221278 Eh
Thermal correction to Energy 0.236991 Eh
Thermal correction to Enthalpy 0.237935 Eh
Thermal correction to Gibbs Free Energy 0.178292 Eh
Sum of electronic and zero-point Energies -894.296008 Eh
Sum of electronic and thermal Energies -894.280295 Eh
Sum of electronic and thermal Enthalpies -894.279351 Eh
Sum of electronic and thermal Free Energies -894.338994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4090 -4.1619 0.5431 4.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3960 -110.3914 -117.2730 7.2178 -9.4223 0.1765

Report data Creative Commons License
This HTML file Creative Commons License