GENERAL INFO

Title: 000002120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -893.494111769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1957 0.0561 -0.1721 4.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9087 -108.0025 -112.6664 0.4867 -0.4879 0.1972

JOB |

Energies

Energy Value Units
SCF Done: -893.494130109 Eh
Zero-point correction 0.201276 Eh
Thermal correction to Energy 0.215995 Eh
Thermal correction to Enthalpy 0.216939 Eh
Thermal correction to Gibbs Free Energy 0.157736 Eh
Sum of electronic and zero-point Energies -893.292854 Eh
Sum of electronic and thermal Energies -893.278135 Eh
Sum of electronic and thermal Enthalpies -893.277191 Eh
Sum of electronic and thermal Free Energies -893.336394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1933 0.1521 -0.1719 4.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7985 -108.0000 -112.6692 -0.2231 -0.4658 0.1592

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