GENERAL INFO

Title: 000156866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95337
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: -1204.11280066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1158 3.7787 -3.0763 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5928 -141.9589 -160.2461 5.3684 -8.5536 -6.0457

JOB |

Energies

Energy Value Units
SCF Done: -1204.11280923 Eh
Zero-point correction 0.369811 Eh
Thermal correction to Energy 0.395192 Eh
Thermal correction to Enthalpy 0.396136 Eh
Thermal correction to Gibbs Free Energy 0.310940 Eh
Sum of electronic and zero-point Energies -1203.742998 Eh
Sum of electronic and thermal Energies -1203.717617 Eh
Sum of electronic and thermal Enthalpies -1203.716673 Eh
Sum of electronic and thermal Free Energies -1203.801869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 2.6682 4.0936 4.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0700 -162.1758 -147.0347 8.2067 4.7559 -0.6629

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