GENERAL INFO

Title: 000084481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 3
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: -780.285575318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0564 -0.2273 0.0374 3.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6576 -81.4684 -102.8867 -14.6828 -0.0358 0.2306

JOB |

Energies

Energy Value Units
SCF Done: -780.285567774 Eh
Zero-point correction 0.191677 Eh
Thermal correction to Energy 0.204351 Eh
Thermal correction to Enthalpy 0.205295 Eh
Thermal correction to Gibbs Free Energy 0.152775 Eh
Sum of electronic and zero-point Energies -780.093891 Eh
Sum of electronic and thermal Energies -780.081217 Eh
Sum of electronic and thermal Enthalpies -780.080273 Eh
Sum of electronic and thermal Free Energies -780.132793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0535 0.2660 0.0042 3.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6105 -81.8521 -102.8865 14.8820 0.0147 0.0296

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