GENERAL INFO

Title: 000146335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 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: -1320.55190281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8809 2.5728 -1.2690 3.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2187 -166.3092 -168.1570 -6.8471 3.4160 -2.4540

JOB |

Energies

Energy Value Units
SCF Done: -1320.55180634 Eh
Zero-point correction 0.433383 Eh
Thermal correction to Energy 0.460940 Eh
Thermal correction to Enthalpy 0.461884 Eh
Thermal correction to Gibbs Free Energy 0.370388 Eh
Sum of electronic and zero-point Energies -1320.118423 Eh
Sum of electronic and thermal Energies -1320.090867 Eh
Sum of electronic and thermal Enthalpies -1320.089922 Eh
Sum of electronic and thermal Free Energies -1320.181418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8675 2.8634 0.2877 3.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1193 -164.9443 -169.5519 6.9628 0.6877 1.1599

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