GENERAL INFO

Title: 000041346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 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: -1433.79230738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9836 -0.2877 -0.6461 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6666 -165.7048 -187.0186 -17.9202 -4.8965 -5.6575

JOB |

Energies

Energy Value Units
SCF Done: -1433.79227569 Eh
Zero-point correction 0.441790 Eh
Thermal correction to Energy 0.470745 Eh
Thermal correction to Enthalpy 0.471689 Eh
Thermal correction to Gibbs Free Energy 0.377222 Eh
Sum of electronic and zero-point Energies -1433.350486 Eh
Sum of electronic and thermal Energies -1433.321531 Eh
Sum of electronic and thermal Enthalpies -1433.320587 Eh
Sum of electronic and thermal Free Energies -1433.415054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9149 0.4942 0.8120 3.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9160 -165.5014 -185.3355 17.6813 2.1935 -6.5228

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