GENERAL INFO

Title: 000217664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132357
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: -818.350399287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2513 -4.5022 -0.0007 4.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7956 -103.4253 -106.8964 -5.4768 -0.0012 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -818.350400349 Eh
Zero-point correction 0.198044 Eh
Thermal correction to Energy 0.211584 Eh
Thermal correction to Enthalpy 0.212528 Eh
Thermal correction to Gibbs Free Energy 0.157407 Eh
Sum of electronic and zero-point Energies -818.152357 Eh
Sum of electronic and thermal Energies -818.138817 Eh
Sum of electronic and thermal Enthalpies -818.137872 Eh
Sum of electronic and thermal Free Energies -818.192993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2993 -4.4993 -0.0007 4.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9633 -103.2204 -106.8965 -5.9512 -0.0013 -0.0041

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