GENERAL INFO

Title: 000156185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1205.20809387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2929 -1.0968 1.6127 1.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5973 -124.1207 -148.8373 3.4365 5.8383 -1.0176

JOB |

Energies

Energy Value Units
SCF Done: -1205.20810918 Eh
Zero-point correction 0.393345 Eh
Thermal correction to Energy 0.418132 Eh
Thermal correction to Enthalpy 0.419076 Eh
Thermal correction to Gibbs Free Energy 0.340528 Eh
Sum of electronic and zero-point Energies -1204.814764 Eh
Sum of electronic and thermal Energies -1204.789977 Eh
Sum of electronic and thermal Enthalpies -1204.789033 Eh
Sum of electronic and thermal Free Energies -1204.867581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 1.0430 1.6343 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8278 -123.8994 -149.0312 1.4792 -5.9390 1.1001

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