GENERAL INFO

Title: 000054235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1163.62045395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7727 3.8293 -0.6914 4.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3704 -141.6167 -143.1037 -20.4074 7.6270 5.3499

JOB |

Energies

Energy Value Units
SCF Done: -1163.62045082 Eh
Zero-point correction 0.318807 Eh
Thermal correction to Energy 0.341996 Eh
Thermal correction to Enthalpy 0.342940 Eh
Thermal correction to Gibbs Free Energy 0.263245 Eh
Sum of electronic and zero-point Energies -1163.301644 Eh
Sum of electronic and thermal Energies -1163.278455 Eh
Sum of electronic and thermal Enthalpies -1163.277510 Eh
Sum of electronic and thermal Free Energies -1163.357206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7714 -3.8839 0.2447 4.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1063 -143.8063 -141.7631 21.8698 -6.3107 4.9686

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