GENERAL INFO

Title: 000124278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1206.34955050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1170 7.6975 0.7428 8.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7099 -167.7561 -149.8342 -2.7913 -1.4733 0.3425

JOB |

Energies

Energy Value Units
SCF Done: -1206.34960841 Eh
Zero-point correction 0.416521 Eh
Thermal correction to Energy 0.441162 Eh
Thermal correction to Enthalpy 0.442106 Eh
Thermal correction to Gibbs Free Energy 0.363183 Eh
Sum of electronic and zero-point Energies -1205.933088 Eh
Sum of electronic and thermal Energies -1205.908446 Eh
Sum of electronic and thermal Enthalpies -1205.907502 Eh
Sum of electronic and thermal Free Energies -1205.986425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2297 -7.6722 0.0488 8.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7551 -167.5134 -150.0081 -3.0109 1.0199 -2.1617

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