GENERAL INFO

Title: 000044508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1318.60795479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2904 5.2742 1.2237 8.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0600 -140.9462 -160.2122 -7.1586 -14.4894 8.0650

JOB |

Energies

Energy Value Units
SCF Done: -1318.60777648 Eh
Zero-point correction 0.416403 Eh
Thermal correction to Energy 0.443240 Eh
Thermal correction to Enthalpy 0.444184 Eh
Thermal correction to Gibbs Free Energy 0.358188 Eh
Sum of electronic and zero-point Energies -1318.191374 Eh
Sum of electronic and thermal Energies -1318.164537 Eh
Sum of electronic and thermal Enthalpies -1318.163593 Eh
Sum of electronic and thermal Free Energies -1318.249589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0049 -1.1194 -4.3095 8.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4236 -150.2933 -146.8902 0.7981 4.2141 12.8092

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