GENERAL INFO

Title: 000004198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1457
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: -818.502400391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7852 5.2016 -0.9587 5.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1819 -104.9888 -97.1914 10.4046 -1.0805 1.0374

JOB |

Energies

Energy Value Units
SCF Done: -818.502362485 Eh
Zero-point correction 0.207785 Eh
Thermal correction to Energy 0.223268 Eh
Thermal correction to Enthalpy 0.224212 Eh
Thermal correction to Gibbs Free Energy 0.163790 Eh
Sum of electronic and zero-point Energies -818.294578 Eh
Sum of electronic and thermal Energies -818.279094 Eh
Sum of electronic and thermal Enthalpies -818.278150 Eh
Sum of electronic and thermal Free Energies -818.338573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7309 -5.3071 -0.0350 5.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0974 -105.0371 -97.1223 10.5603 -0.2937 0.2991

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