GENERAL INFO

Title: 000062282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 7
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: -1473.19342041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3590 -5.8946 0.4272 6.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8550 -179.4276 -178.2464 -43.3508 10.0928 -6.7347

JOB |

Energies

Energy Value Units
SCF Done: -1473.19339434 Eh
Zero-point correction 0.475441 Eh
Thermal correction to Energy 0.510680 Eh
Thermal correction to Enthalpy 0.511624 Eh
Thermal correction to Gibbs Free Energy 0.403054 Eh
Sum of electronic and zero-point Energies -1472.717953 Eh
Sum of electronic and thermal Energies -1472.682714 Eh
Sum of electronic and thermal Enthalpies -1472.681770 Eh
Sum of electronic and thermal Free Energies -1472.790340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0850 4.5587 -3.8504 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3487 -173.9825 -188.7434 -38.1400 21.8702 3.8890

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