GENERAL INFO

Title: 000087342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 5
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: -1086.32146599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7844 0.8169 -1.1493 7.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7954 -127.6791 -134.9017 -11.0492 -2.2887 1.7484

JOB |

Energies

Energy Value Units
SCF Done: -1086.32143391 Eh
Zero-point correction 0.287768 Eh
Thermal correction to Energy 0.307919 Eh
Thermal correction to Enthalpy 0.308863 Eh
Thermal correction to Gibbs Free Energy 0.238595 Eh
Sum of electronic and zero-point Energies -1086.033665 Eh
Sum of electronic and thermal Energies -1086.013515 Eh
Sum of electronic and thermal Enthalpies -1086.012571 Eh
Sum of electronic and thermal Free Energies -1086.082839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8307 -0.5463 0.9859 7.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8646 -126.9318 -134.4892 12.4513 2.6484 2.6046

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