GENERAL INFO

Title: 000034621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1204.00322133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1089 -0.2430 -0.9426 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0314 -153.3085 -154.2243 -2.1752 15.5899 -3.2260

JOB |

Energies

Energy Value Units
SCF Done: -1204.00313262 Eh
Zero-point correction 0.368085 Eh
Thermal correction to Energy 0.393364 Eh
Thermal correction to Enthalpy 0.394308 Eh
Thermal correction to Gibbs Free Energy 0.312201 Eh
Sum of electronic and zero-point Energies -1203.635047 Eh
Sum of electronic and thermal Energies -1203.609769 Eh
Sum of electronic and thermal Enthalpies -1203.608824 Eh
Sum of electronic and thermal Free Energies -1203.690932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1144 0.0014 -0.9563 3.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4649 -153.3174 -154.2936 2.6690 15.5763 -1.6438

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