GENERAL INFO

Title: 000237482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO3
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: -818.302042342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6444 -0.7928 -0.9485 1.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7129 -106.2988 -101.8927 2.4833 3.7154 11.9523

JOB |

Energies

Energy Value Units
SCF Done: -818.302043913 Eh
Zero-point correction 0.195374 Eh
Thermal correction to Energy 0.208634 Eh
Thermal correction to Enthalpy 0.209578 Eh
Thermal correction to Gibbs Free Energy 0.155296 Eh
Sum of electronic and zero-point Energies -818.106670 Eh
Sum of electronic and thermal Energies -818.093410 Eh
Sum of electronic and thermal Enthalpies -818.092466 Eh
Sum of electronic and thermal Free Energies -818.146748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6648 -0.0002 1.2257 1.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7976 -116.2538 -91.8018 -0.0174 4.7867 -0.1296

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