GENERAL INFO

Title: 000018411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -818.558808860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3152 -1.9348 -0.8839 3.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1780 -104.1684 -97.4969 1.5133 -4.6777 7.4729

JOB |

Energies

Energy Value Units
SCF Done: -818.558830327 Eh
Zero-point correction 0.210572 Eh
Thermal correction to Energy 0.225708 Eh
Thermal correction to Enthalpy 0.226653 Eh
Thermal correction to Gibbs Free Energy 0.165137 Eh
Sum of electronic and zero-point Energies -818.348258 Eh
Sum of electronic and thermal Energies -818.333122 Eh
Sum of electronic and thermal Enthalpies -818.332178 Eh
Sum of electronic and thermal Free Energies -818.393694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3357 -1.8832 -0.9177 3.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0352 -104.4994 -97.1782 1.4709 -4.8776 7.2875

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