GENERAL INFO

Title: 000053533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 6
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: -1199.54824189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4237 -1.6897 2.1207 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7320 -164.8004 -146.1369 -21.5118 14.1222 -5.8704

JOB |

Energies

Energy Value Units
SCF Done: -1199.54819021 Eh
Zero-point correction 0.296791 Eh
Thermal correction to Energy 0.319235 Eh
Thermal correction to Enthalpy 0.320179 Eh
Thermal correction to Gibbs Free Energy 0.240007 Eh
Sum of electronic and zero-point Energies -1199.251399 Eh
Sum of electronic and thermal Energies -1199.228956 Eh
Sum of electronic and thermal Enthalpies -1199.228011 Eh
Sum of electronic and thermal Free Energies -1199.308183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2783 1.0816 2.6205 3.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8615 -166.8222 -145.7551 -15.6333 -16.4343 -0.7054

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