GENERAL INFO

Title: 000185757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -971.960853711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 -3.9343 0.2526 3.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0319 -105.8760 -128.0116 -9.6824 0.4857 -1.4344

JOB |

Energies

Energy Value Units
SCF Done: -971.960864922 Eh
Zero-point correction 0.255241 Eh
Thermal correction to Energy 0.273427 Eh
Thermal correction to Enthalpy 0.274371 Eh
Thermal correction to Gibbs Free Energy 0.207111 Eh
Sum of electronic and zero-point Energies -971.705624 Eh
Sum of electronic and thermal Energies -971.687438 Eh
Sum of electronic and thermal Enthalpies -971.686494 Eh
Sum of electronic and thermal Free Energies -971.753754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2621 3.9425 -0.0073 3.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0492 -106.1867 -128.1055 9.6543 0.0308 0.0244

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