GENERAL INFO

Title: 000272806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4
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: -971.955112933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6469 1.2599 1.4428 2.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1250 -118.3976 -125.6490 -4.4587 -7.7919 -8.5561

JOB |

Energies

Energy Value Units
SCF Done: -971.955111267 Eh
Zero-point correction 0.255002 Eh
Thermal correction to Energy 0.273517 Eh
Thermal correction to Enthalpy 0.274461 Eh
Thermal correction to Gibbs Free Energy 0.204548 Eh
Sum of electronic and zero-point Energies -971.700110 Eh
Sum of electronic and thermal Energies -971.681594 Eh
Sum of electronic and thermal Enthalpies -971.680650 Eh
Sum of electronic and thermal Free Energies -971.750563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7208 0.9921 -1.5610 2.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7109 -115.6366 -127.3246 3.5244 -10.2748 6.5622

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