GENERAL INFO

Title: 000235690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO4
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: -1089.71020128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0755 -1.7654 -2.8947 3.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1172 -129.5706 -137.3464 4.7223 0.5443 11.0600

JOB |

Energies

Energy Value Units
SCF Done: -1089.71003827 Eh
Zero-point correction 0.340315 Eh
Thermal correction to Energy 0.361978 Eh
Thermal correction to Enthalpy 0.362922 Eh
Thermal correction to Gibbs Free Energy 0.286015 Eh
Sum of electronic and zero-point Energies -1089.369724 Eh
Sum of electronic and thermal Energies -1089.348060 Eh
Sum of electronic and thermal Enthalpies -1089.347116 Eh
Sum of electronic and thermal Free Energies -1089.424024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9516 -2.3099 2.5803 3.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8276 -128.5280 -139.8164 -4.5221 2.1813 -9.6743

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