GENERAL INFO

Title: 000051668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32179
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: -818.533146069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7141 1.8305 0.2003 6.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7259 -105.2215 -100.4536 -2.4428 0.5609 -0.5412

JOB |

Energies

Energy Value Units
SCF Done: -818.533139850 Eh
Zero-point correction 0.209235 Eh
Thermal correction to Energy 0.224873 Eh
Thermal correction to Enthalpy 0.225817 Eh
Thermal correction to Gibbs Free Energy 0.164649 Eh
Sum of electronic and zero-point Energies -818.323905 Eh
Sum of electronic and thermal Energies -818.308267 Eh
Sum of electronic and thermal Enthalpies -818.307322 Eh
Sum of electronic and thermal Free Energies -818.368491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7258 1.7975 0.0646 6.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4742 -105.0535 -100.4313 2.2751 -0.0024 0.0482

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