GENERAL INFO

Title: 000251695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO5
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: -1123.22530647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1711 0.2243 -0.1410 0.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2647 -149.3478 -140.3079 5.8852 -0.3897 -1.5150

JOB |

Energies

Energy Value Units
SCF Done: -1123.22532413 Eh
Zero-point correction 0.270307 Eh
Thermal correction to Energy 0.290036 Eh
Thermal correction to Enthalpy 0.290980 Eh
Thermal correction to Gibbs Free Energy 0.219252 Eh
Sum of electronic and zero-point Energies -1122.955017 Eh
Sum of electronic and thermal Energies -1122.935288 Eh
Sum of electronic and thermal Enthalpies -1122.934344 Eh
Sum of electronic and thermal Free Energies -1123.006072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1641 0.2446 0.1123 0.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6373 -148.4567 -140.8410 -7.4415 0.3092 2.6003

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