GENERAL INFO

Title: 000286873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O7
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: -1407.11186403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8515 2.0999 -2.6387 4.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5240 -167.1176 -164.5153 -0.0880 12.4132 12.8543

JOB |

Energies

Energy Value Units
SCF Done: -1407.11182535 Eh
Zero-point correction 0.347279 Eh
Thermal correction to Energy 0.375080 Eh
Thermal correction to Enthalpy 0.376024 Eh
Thermal correction to Gibbs Free Energy 0.285448 Eh
Sum of electronic and zero-point Energies -1406.764546 Eh
Sum of electronic and thermal Energies -1406.736746 Eh
Sum of electronic and thermal Enthalpies -1406.735801 Eh
Sum of electronic and thermal Free Energies -1406.826378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8333 2.4331 -2.3578 4.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8704 -161.5337 -170.0285 10.8510 -2.1137 11.8178

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