GENERAL INFO

Title: 000023113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16286
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: -855.373124985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 0.4928 0.8074 1.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2048 -91.2995 -110.0715 -2.6568 11.2167 -4.2890

JOB |

Energies

Energy Value Units
SCF Done: -855.373089164 Eh
Zero-point correction 0.192721 Eh
Thermal correction to Energy 0.207662 Eh
Thermal correction to Enthalpy 0.208606 Eh
Thermal correction to Gibbs Free Energy 0.148568 Eh
Sum of electronic and zero-point Energies -855.180368 Eh
Sum of electronic and thermal Energies -855.165427 Eh
Sum of electronic and thermal Enthalpies -855.164483 Eh
Sum of electronic and thermal Free Energies -855.224521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7425 -0.2390 0.8998 1.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2500 -90.5349 -110.9284 -5.5517 -10.3911 -1.3051

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