GENERAL INFO

Title: 000039685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 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: -986.676173230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3989 9.2026 -1.7595 9.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7409 -127.9199 -118.6059 10.0394 -4.1486 -3.0353

JOB |

Energies

Energy Value Units
SCF Done: -986.676198972 Eh
Zero-point correction 0.220870 Eh
Thermal correction to Energy 0.237664 Eh
Thermal correction to Enthalpy 0.238608 Eh
Thermal correction to Gibbs Free Energy 0.175332 Eh
Sum of electronic and zero-point Energies -986.455329 Eh
Sum of electronic and thermal Energies -986.438535 Eh
Sum of electronic and thermal Enthalpies -986.437591 Eh
Sum of electronic and thermal Free Energies -986.500867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0738 -9.3921 -0.6162 9.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7152 -130.8013 -120.7978 -4.0955 2.5681 -5.0087

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