GENERAL INFO

Title: 000060617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1132.89079216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3521 -0.0383 -0.3293 19.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0490 -127.6548 -138.9343 -0.1453 8.6585 11.3737

JOB |

Energies

Energy Value Units
SCF Done: -1132.89082620 Eh
Zero-point correction 0.449847 Eh
Thermal correction to Energy 0.473692 Eh
Thermal correction to Enthalpy 0.474636 Eh
Thermal correction to Gibbs Free Energy 0.394380 Eh
Sum of electronic and zero-point Energies -1132.440979 Eh
Sum of electronic and thermal Energies -1132.417134 Eh
Sum of electronic and thermal Enthalpies -1132.416190 Eh
Sum of electronic and thermal Free Energies -1132.496446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.3122 0.8119 0.4920 18.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0242 -124.9780 -141.6137 2.9065 -8.3762 9.1689

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