GENERAL INFO

Title: 000110838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3 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: -1422.08952095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0389 -3.1892 3.4265 10.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1956 -160.9950 -166.2652 20.7859 18.8511 8.6499

JOB |

Energies

Energy Value Units
SCF Done: -1422.08952914 Eh
Zero-point correction 0.317529 Eh
Thermal correction to Energy 0.342960 Eh
Thermal correction to Enthalpy 0.343905 Eh
Thermal correction to Gibbs Free Energy 0.256893 Eh
Sum of electronic and zero-point Energies -1421.772000 Eh
Sum of electronic and thermal Energies -1421.746569 Eh
Sum of electronic and thermal Enthalpies -1421.745625 Eh
Sum of electronic and thermal Free Energies -1421.832636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9797 -2.5839 4.0377 10.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3788 -159.0172 -169.1769 24.1792 16.4035 6.7815

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