GENERAL INFO

Title: 000278723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176752
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: -1143.84384606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8553 -1.7628 -3.3812 3.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3700 -145.1893 -139.4898 5.4306 11.9950 -4.6712

JOB |

Energies

Energy Value Units
SCF Done: -1143.84388017 Eh
Zero-point correction 0.334821 Eh
Thermal correction to Energy 0.357147 Eh
Thermal correction to Enthalpy 0.358091 Eh
Thermal correction to Gibbs Free Energy 0.281007 Eh
Sum of electronic and zero-point Energies -1143.509060 Eh
Sum of electronic and thermal Energies -1143.486733 Eh
Sum of electronic and thermal Enthalpies -1143.485789 Eh
Sum of electronic and thermal Free Energies -1143.562873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7332 1.5685 3.5034 3.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4294 -143.9543 -140.0341 -4.9473 -12.0331 -4.2979

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