GENERAL INFO

Title: 000029528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -819.450005303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6148 -0.0269 -0.1499 6.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3380 -93.6455 -107.7569 25.9958 -0.5757 1.3827

JOB |

Energies

Energy Value Units
SCF Done: -819.450029659 Eh
Zero-point correction 0.217360 Eh
Thermal correction to Energy 0.232561 Eh
Thermal correction to Enthalpy 0.233505 Eh
Thermal correction to Gibbs Free Energy 0.173303 Eh
Sum of electronic and zero-point Energies -819.232669 Eh
Sum of electronic and thermal Energies -819.217469 Eh
Sum of electronic and thermal Enthalpies -819.216524 Eh
Sum of electronic and thermal Free Energies -819.276727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6160 0.0330 0.0739 6.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7736 -92.9707 -108.0770 25.5202 -3.5832 1.1849

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