GENERAL INFO

Title: 000299879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O5
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: -1220.15292693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3933 1.7608 -3.3547 3.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1153 -157.9125 -150.3419 2.6569 8.3028 8.7539

JOB |

Energies

Energy Value Units
SCF Done: -1220.15281005 Eh
Zero-point correction 0.360892 Eh
Thermal correction to Energy 0.384724 Eh
Thermal correction to Enthalpy 0.385669 Eh
Thermal correction to Gibbs Free Energy 0.301804 Eh
Sum of electronic and zero-point Energies -1219.791918 Eh
Sum of electronic and thermal Energies -1219.768086 Eh
Sum of electronic and thermal Enthalpies -1219.767141 Eh
Sum of electronic and thermal Free Energies -1219.851006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4195 -2.1229 3.1343 3.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6911 -159.9845 -148.4653 0.1141 -8.2586 7.1756

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