GENERAL INFO

Title: 000021651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1207.67146981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8919 3.7387 -0.0498 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1471 -132.3866 -156.6002 -7.2484 -0.0076 -1.0777

JOB |

Energies

Energy Value Units
SCF Done: -1207.67145448 Eh
Zero-point correction 0.435937 Eh
Thermal correction to Energy 0.464014 Eh
Thermal correction to Enthalpy 0.464959 Eh
Thermal correction to Gibbs Free Energy 0.374452 Eh
Sum of electronic and zero-point Energies -1207.235517 Eh
Sum of electronic and thermal Energies -1207.207440 Eh
Sum of electronic and thermal Enthalpies -1207.206496 Eh
Sum of electronic and thermal Free Energies -1207.297003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0700 -3.4915 -0.1243 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7432 -132.1900 -156.5810 -8.5519 -0.5311 1.4975

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