GENERAL INFO

Title: 000041215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27596
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: -1163.65625889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6913 -2.6884 -3.2907 4.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5804 -152.4915 -146.2819 -2.0215 3.1870 -5.1032

JOB |

Energies

Energy Value Units
SCF Done: -1163.65629202 Eh
Zero-point correction 0.319884 Eh
Thermal correction to Energy 0.342529 Eh
Thermal correction to Enthalpy 0.343473 Eh
Thermal correction to Gibbs Free Energy 0.266321 Eh
Sum of electronic and zero-point Energies -1163.336408 Eh
Sum of electronic and thermal Energies -1163.313763 Eh
Sum of electronic and thermal Enthalpies -1163.312819 Eh
Sum of electronic and thermal Free Energies -1163.389971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2170 2.6909 2.9592 4.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5915 -152.8822 -144.6132 -2.7266 -5.1815 -3.5644

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