GENERAL INFO

Title: 000132305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 6
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: -1281.53877246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2985 1.8930 1.1019 2.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9078 -146.2076 -152.8763 -24.1061 21.9821 0.7547

JOB |

Energies

Energy Value Units
SCF Done: -1281.53877282 Eh
Zero-point correction 0.418151 Eh
Thermal correction to Energy 0.446084 Eh
Thermal correction to Enthalpy 0.447028 Eh
Thermal correction to Gibbs Free Energy 0.352253 Eh
Sum of electronic and zero-point Energies -1281.120622 Eh
Sum of electronic and thermal Energies -1281.092689 Eh
Sum of electronic and thermal Enthalpies -1281.091745 Eh
Sum of electronic and thermal Free Energies -1281.186520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1866 1.9401 -1.0430 2.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3022 -143.8278 -153.7818 22.8315 22.8448 0.1229

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