GENERAL INFO

Title: 000036032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -894.498204882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0590 -1.8726 -0.1805 3.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7638 -114.8738 -112.2469 33.3511 2.3510 -0.9708

JOB |

Energies

Energy Value Units
SCF Done: -894.498204926 Eh
Zero-point correction 0.218204 Eh
Thermal correction to Energy 0.235279 Eh
Thermal correction to Enthalpy 0.236223 Eh
Thermal correction to Gibbs Free Energy 0.169625 Eh
Sum of electronic and zero-point Energies -894.280001 Eh
Sum of electronic and thermal Energies -894.262926 Eh
Sum of electronic and thermal Enthalpies -894.261982 Eh
Sum of electronic and thermal Free Energies -894.328580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0380 -1.9141 0.0548 3.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8099 -115.5460 -112.1186 33.0342 -0.1185 0.1383

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