GENERAL INFO

Title: 000106580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 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: -1441.52066987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.8274 0.0026 0.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2578 -190.9187 -193.0121 -0.0034 -10.5157 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1441.52060481 Eh
Zero-point correction 0.356558 Eh
Thermal correction to Energy 0.385675 Eh
Thermal correction to Enthalpy 0.386620 Eh
Thermal correction to Gibbs Free Energy 0.286661 Eh
Sum of electronic and zero-point Energies -1441.164046 Eh
Sum of electronic and thermal Energies -1441.134929 Eh
Sum of electronic and thermal Enthalpies -1441.133985 Eh
Sum of electronic and thermal Free Energies -1441.233944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.8272 -0.0025 0.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6173 -191.1615 -191.6491 -0.0082 14.4663 -0.0030

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