GENERAL INFO

Title: 000162415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1313.94480296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4481 -0.8078 0.0406 6.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4987 -140.4968 -161.8764 -10.0509 -12.0026 0.0871

JOB |

Energies

Energy Value Units
SCF Done: -1313.94481990 Eh
Zero-point correction 0.329280 Eh
Thermal correction to Energy 0.354071 Eh
Thermal correction to Enthalpy 0.355015 Eh
Thermal correction to Gibbs Free Energy 0.270500 Eh
Sum of electronic and zero-point Energies -1313.615540 Eh
Sum of electronic and thermal Energies -1313.590749 Eh
Sum of electronic and thermal Enthalpies -1313.589805 Eh
Sum of electronic and thermal Free Energies -1313.674320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4219 0.9567 -0.2823 6.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3532 -140.6736 -161.0722 12.7551 9.1729 -4.3912

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