GENERAL INFO

Title: 000185158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO6
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: -1275.54132559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6107 -2.3890 -1.0093 2.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0161 -141.3188 -164.6034 4.1926 -0.4211 -0.9578

JOB |

Energies

Energy Value Units
SCF Done: -1275.54141027 Eh
Zero-point correction 0.309693 Eh
Thermal correction to Energy 0.330797 Eh
Thermal correction to Enthalpy 0.331741 Eh
Thermal correction to Gibbs Free Energy 0.259708 Eh
Sum of electronic and zero-point Energies -1275.231718 Eh
Sum of electronic and thermal Energies -1275.210614 Eh
Sum of electronic and thermal Enthalpies -1275.209670 Eh
Sum of electronic and thermal Free Energies -1275.281702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5271 2.5743 -0.4397 2.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8386 -143.3108 -162.8979 3.3047 2.3281 6.3323

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