GENERAL INFO

Title: 000026391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 1 O 6
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: -1430.27396477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9212 1.1938 -1.8908 3.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2961 -161.2087 -179.0944 17.1652 9.4503 -11.1535

JOB |

Energies

Energy Value Units
SCF Done: -1430.27401060 Eh
Zero-point correction 0.373631 Eh
Thermal correction to Energy 0.401577 Eh
Thermal correction to Enthalpy 0.402522 Eh
Thermal correction to Gibbs Free Energy 0.309238 Eh
Sum of electronic and zero-point Energies -1429.900380 Eh
Sum of electronic and thermal Energies -1429.872433 Eh
Sum of electronic and thermal Enthalpies -1429.871489 Eh
Sum of electronic and thermal Free Energies -1429.964772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0747 -0.3293 -1.9909 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9209 -154.0361 -177.3844 17.1542 -11.2831 9.5179

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