GENERAL INFO

Title: 000034465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 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: -1217.62708861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7391 5.4243 1.2164 6.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4300 -151.1149 -150.1096 10.2905 4.4641 -4.4481

JOB |

Energies

Energy Value Units
SCF Done: -1217.62708283 Eh
Zero-point correction 0.313339 Eh
Thermal correction to Energy 0.336325 Eh
Thermal correction to Enthalpy 0.337269 Eh
Thermal correction to Gibbs Free Energy 0.257762 Eh
Sum of electronic and zero-point Energies -1217.313744 Eh
Sum of electronic and thermal Energies -1217.290758 Eh
Sum of electronic and thermal Enthalpies -1217.289814 Eh
Sum of electronic and thermal Free Energies -1217.369321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7257 -1.0609 5.4636 6.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7240 -150.4647 -151.3903 -2.3118 11.0134 4.7526

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