GENERAL INFO

Title: 000059910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -855.268667288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0187 -1.5354 -0.8487 9.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9428 -90.7855 -105.0763 -8.7020 -0.6618 2.1777

JOB |

Energies

Energy Value Units
SCF Done: -855.268696880 Eh
Zero-point correction 0.193447 Eh
Thermal correction to Energy 0.207653 Eh
Thermal correction to Enthalpy 0.208597 Eh
Thermal correction to Gibbs Free Energy 0.152255 Eh
Sum of electronic and zero-point Energies -855.075250 Eh
Sum of electronic and thermal Energies -855.061044 Eh
Sum of electronic and thermal Enthalpies -855.060100 Eh
Sum of electronic and thermal Free Energies -855.116441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0558 -1.5534 0.0003 9.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4526 -90.4918 -105.3921 9.2829 -0.0265 0.0025

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