GENERAL INFO

Title: 000215245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N2O8
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1481.56682941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0549 -1.5803 -1.2213 2.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9575 -160.7968 -152.7997 -18.4714 9.4865 6.1125

JOB |

Energies

Energy Value Units
SCF Done: -1481.56675710 Eh
Zero-point correction 0.340426 Eh
Thermal correction to Energy 0.366804 Eh
Thermal correction to Enthalpy 0.367748 Eh
Thermal correction to Gibbs Free Energy 0.285196 Eh
Sum of electronic and zero-point Energies -1481.226331 Eh
Sum of electronic and thermal Energies -1481.199953 Eh
Sum of electronic and thermal Enthalpies -1481.199009 Eh
Sum of electronic and thermal Free Energies -1481.281561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9685 -1.2545 1.3534 2.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5137 -163.3798 -150.4652 17.9702 10.4035 -4.0983

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