GENERAL INFO

Title: 000272841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO5
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: -1162.43131997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2311 -5.8318 -2.7693 6.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7532 -155.6268 -150.9948 -2.0329 -2.3671 -13.6132

JOB |

Energies

Energy Value Units
SCF Done: -1162.43125419 Eh
Zero-point correction 0.298413 Eh
Thermal correction to Energy 0.320003 Eh
Thermal correction to Enthalpy 0.320948 Eh
Thermal correction to Gibbs Free Energy 0.242783 Eh
Sum of electronic and zero-point Energies -1162.132841 Eh
Sum of electronic and thermal Energies -1162.111251 Eh
Sum of electronic and thermal Enthalpies -1162.110307 Eh
Sum of electronic and thermal Free Energies -1162.188471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2264 -1.0192 -1.3919 6.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5392 -143.6930 -142.0895 9.4589 8.1079 -4.5789

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