GENERAL INFO

Title: 000126308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 6
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: -1239.97667461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8374 1.8643 -0.8449 2.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1172 -134.8929 -154.2243 8.8172 -5.5774 10.3741

JOB |

Energies

Energy Value Units
SCF Done: -1239.97667959 Eh
Zero-point correction 0.348711 Eh
Thermal correction to Energy 0.371882 Eh
Thermal correction to Enthalpy 0.372827 Eh
Thermal correction to Gibbs Free Energy 0.294603 Eh
Sum of electronic and zero-point Energies -1239.627968 Eh
Sum of electronic and thermal Energies -1239.604797 Eh
Sum of electronic and thermal Enthalpies -1239.603853 Eh
Sum of electronic and thermal Free Energies -1239.682077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8222 -1.8738 -0.8569 2.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8790 -134.8579 -154.4426 8.5056 5.3263 -10.2151

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