GENERAL INFO

Title: 000298740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO7
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: -1198.43921541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7453 -4.1806 0.3822 7.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5622 -131.7768 -134.1171 1.8476 20.8789 1.9263

JOB |

Energies

Energy Value Units
SCF Done: -1198.43910751 Eh
Zero-point correction 0.286856 Eh
Thermal correction to Energy 0.309720 Eh
Thermal correction to Enthalpy 0.310664 Eh
Thermal correction to Gibbs Free Energy 0.229170 Eh
Sum of electronic and zero-point Energies -1198.152251 Eh
Sum of electronic and thermal Energies -1198.129387 Eh
Sum of electronic and thermal Enthalpies -1198.128443 Eh
Sum of electronic and thermal Free Energies -1198.209938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9710 -2.9233 2.4459 7.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5416 -132.3702 -130.0171 7.3832 16.1144 -0.0205

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