GENERAL INFO

Title: 000240342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4
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: -818.520610847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6567 5.2262 -2.0515 6.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1056 -90.4290 -114.7071 -3.5259 7.6897 -2.1782

JOB |

Energies

Energy Value Units
SCF Done: -818.520612155 Eh
Zero-point correction 0.208945 Eh
Thermal correction to Energy 0.224378 Eh
Thermal correction to Enthalpy 0.225322 Eh
Thermal correction to Gibbs Free Energy 0.164362 Eh
Sum of electronic and zero-point Energies -818.311667 Eh
Sum of electronic and thermal Energies -818.296235 Eh
Sum of electronic and thermal Enthalpies -818.295290 Eh
Sum of electronic and thermal Free Energies -818.356250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9560 -5.6489 1.6859 6.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7230 -98.4953 -107.2146 -6.0020 -5.9712 -10.9387

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