GENERAL INFO

Title: 000084592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 7
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: -1160.46666461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8810 0.9076 2.6057 3.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7886 -128.9206 -130.5770 10.5167 -2.9923 -4.6176

JOB |

Energies

Energy Value Units
SCF Done: -1160.46658454 Eh
Zero-point correction 0.283620 Eh
Thermal correction to Energy 0.304105 Eh
Thermal correction to Enthalpy 0.305049 Eh
Thermal correction to Gibbs Free Energy 0.231870 Eh
Sum of electronic and zero-point Energies -1160.182965 Eh
Sum of electronic and thermal Energies -1160.162479 Eh
Sum of electronic and thermal Enthalpies -1160.161535 Eh
Sum of electronic and thermal Free Energies -1160.234714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0145 -0.1331 2.6602 3.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5667 -127.5676 -133.2044 8.3194 -2.3597 -3.7109

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