GENERAL INFO

Title: 000100603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81414
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: -855.261302965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3156 0.7622 0.3589 5.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2034 -93.2933 -105.4313 11.2193 1.2347 -1.1618

JOB |

Energies

Energy Value Units
SCF Done: -855.261290652 Eh
Zero-point correction 0.193070 Eh
Thermal correction to Energy 0.207669 Eh
Thermal correction to Enthalpy 0.208613 Eh
Thermal correction to Gibbs Free Energy 0.150610 Eh
Sum of electronic and zero-point Energies -855.068221 Eh
Sum of electronic and thermal Energies -855.053622 Eh
Sum of electronic and thermal Enthalpies -855.052678 Eh
Sum of electronic and thermal Free Energies -855.110681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2190 1.3150 0.0347 5.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5394 -96.1960 -105.3189 14.0140 0.0290 0.1004

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