GENERAL INFO

Title: 000288099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O4
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: -1143.79458761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5069 3.8197 -1.3214 5.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2849 -149.7005 -148.6684 -4.2071 14.3591 -2.0153

JOB |

Energies

Energy Value Units
SCF Done: -1143.79460100 Eh
Zero-point correction 0.333308 Eh
Thermal correction to Energy 0.355420 Eh
Thermal correction to Enthalpy 0.356364 Eh
Thermal correction to Gibbs Free Energy 0.280213 Eh
Sum of electronic and zero-point Energies -1143.461293 Eh
Sum of electronic and thermal Energies -1143.439181 Eh
Sum of electronic and thermal Enthalpies -1143.438237 Eh
Sum of electronic and thermal Free Energies -1143.514388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6339 -3.9005 -0.4544 5.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2644 -148.6726 -149.2556 -7.1914 -13.1243 2.6508

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