GENERAL INFO

Title: 000184285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 5
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: -969.811130262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2019 0.2824 0.0013 0.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8213 -103.2037 -119.9458 -0.2519 0.1466 1.2361

JOB |

Energies

Energy Value Units
SCF Done: -969.811142725 Eh
Zero-point correction 0.225720 Eh
Thermal correction to Energy 0.242957 Eh
Thermal correction to Enthalpy 0.243901 Eh
Thermal correction to Gibbs Free Energy 0.179773 Eh
Sum of electronic and zero-point Energies -969.585423 Eh
Sum of electronic and thermal Energies -969.568186 Eh
Sum of electronic and thermal Enthalpies -969.567242 Eh
Sum of electronic and thermal Free Energies -969.631369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1997 -0.2832 -0.0235 0.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8159 -103.0984 -120.0343 -0.1376 0.3473 0.0665

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