GENERAL INFO

Title: 000090158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1163.44295240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6803 0.6598 1.1399 3.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9772 -152.7524 -150.1887 -25.5276 9.1557 -3.3203

JOB |

Energies

Energy Value Units
SCF Done: -1163.44293366 Eh
Zero-point correction 0.306882 Eh
Thermal correction to Energy 0.327390 Eh
Thermal correction to Enthalpy 0.328334 Eh
Thermal correction to Gibbs Free Energy 0.257186 Eh
Sum of electronic and zero-point Energies -1163.136052 Eh
Sum of electronic and thermal Energies -1163.115544 Eh
Sum of electronic and thermal Enthalpies -1163.114600 Eh
Sum of electronic and thermal Free Energies -1163.185748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7055 -0.5939 1.0923 3.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2994 -152.3552 -150.9964 -26.0579 -6.6692 2.8559

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