GENERAL INFO

Title: 000297859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188969
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: -1220.14771214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8830 1.8180 1.7869 5.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4874 -147.2328 -143.2793 15.7099 7.8403 -5.3934

JOB |

Energies

Energy Value Units
SCF Done: -1220.14764996 Eh
Zero-point correction 0.360876 Eh
Thermal correction to Energy 0.385524 Eh
Thermal correction to Enthalpy 0.386468 Eh
Thermal correction to Gibbs Free Energy 0.299142 Eh
Sum of electronic and zero-point Energies -1219.786774 Eh
Sum of electronic and thermal Energies -1219.762126 Eh
Sum of electronic and thermal Enthalpies -1219.761182 Eh
Sum of electronic and thermal Free Energies -1219.848508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4911 5.0137 -2.2295 5.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3573 -163.7913 -146.4076 9.2447 -3.5487 12.3932

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