GENERAL INFO

Title: 000278722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176748
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: -1143.84396295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3904 2.9455 2.8327 4.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5032 -146.8620 -138.7047 -8.6746 -11.4480 -3.1001

JOB |

Energies

Energy Value Units
SCF Done: -1143.84397296 Eh
Zero-point correction 0.334956 Eh
Thermal correction to Energy 0.357310 Eh
Thermal correction to Enthalpy 0.358254 Eh
Thermal correction to Gibbs Free Energy 0.281283 Eh
Sum of electronic and zero-point Energies -1143.509017 Eh
Sum of electronic and thermal Energies -1143.486663 Eh
Sum of electronic and thermal Enthalpies -1143.485719 Eh
Sum of electronic and thermal Free Energies -1143.562690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3045 -2.6986 3.0777 4.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0221 -145.9119 -139.5179 -7.6567 11.8736 3.4917

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