GENERAL INFO

Title: 000057683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 O 5
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: -1466.81988717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8648 0.1572 -1.1578 5.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8526 -176.3548 -193.1792 34.4896 5.9853 -1.1634

JOB |

Energies

Energy Value Units
SCF Done: -1466.81988723 Eh
Zero-point correction 0.424894 Eh
Thermal correction to Energy 0.455137 Eh
Thermal correction to Enthalpy 0.456081 Eh
Thermal correction to Gibbs Free Energy 0.359280 Eh
Sum of electronic and zero-point Energies -1466.394993 Eh
Sum of electronic and thermal Energies -1466.364750 Eh
Sum of electronic and thermal Enthalpies -1466.363806 Eh
Sum of electronic and thermal Free Energies -1466.460607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8646 0.1733 1.1561 5.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6982 -177.0191 -193.1871 -34.0900 5.0402 1.5974

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