GENERAL INFO

Title: 000255631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156370
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: -971.979796654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1566 -7.1628 0.0001 7.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2164 -126.8396 -124.4158 -8.6632 -0.0007 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -971.979796741 Eh
Zero-point correction 0.256508 Eh
Thermal correction to Energy 0.274396 Eh
Thermal correction to Enthalpy 0.275340 Eh
Thermal correction to Gibbs Free Energy 0.209208 Eh
Sum of electronic and zero-point Energies -971.723288 Eh
Sum of electronic and thermal Energies -971.705400 Eh
Sum of electronic and thermal Enthalpies -971.704456 Eh
Sum of electronic and thermal Free Energies -971.770589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1549 -7.1633 -0.0001 7.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1467 -126.4119 -124.4158 10.1408 -0.0004 0.0000

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