GENERAL INFO

Title: 000126022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1046.83342017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1187 -2.0002 -0.0042 2.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1556 -131.5071 -133.1622 -8.4361 0.0170 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1046.83343202 Eh
Zero-point correction 0.246543 Eh
Thermal correction to Energy 0.263915 Eh
Thermal correction to Enthalpy 0.264859 Eh
Thermal correction to Gibbs Free Energy 0.201352 Eh
Sum of electronic and zero-point Energies -1046.586889 Eh
Sum of electronic and thermal Energies -1046.569517 Eh
Sum of electronic and thermal Enthalpies -1046.568573 Eh
Sum of electronic and thermal Free Energies -1046.632080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0888 2.0166 0.0042 2.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7941 -131.5341 -133.1622 7.6027 -0.0178 -0.0102

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