GENERAL INFO

Title: 000083424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 O 4
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: -1291.27608587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7612 -0.7821 -1.3078 4.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2860 -169.8793 -167.6483 -4.6585 -11.4224 2.3614

JOB |

Energies

Energy Value Units
SCF Done: -1291.27611354 Eh
Zero-point correction 0.352619 Eh
Thermal correction to Energy 0.376763 Eh
Thermal correction to Enthalpy 0.377707 Eh
Thermal correction to Gibbs Free Energy 0.297698 Eh
Sum of electronic and zero-point Energies -1290.923495 Eh
Sum of electronic and thermal Energies -1290.899350 Eh
Sum of electronic and thermal Enthalpies -1290.898406 Eh
Sum of electronic and thermal Free Energies -1290.978415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7577 -0.6752 -1.3752 4.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2656 -170.2024 -167.2057 -3.3890 -11.7219 2.1647

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