GENERAL INFO

Title: 000151625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1243.23764707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3161 1.2572 -0.8979 2.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0626 -149.5778 -154.5341 -0.3770 -1.3026 2.2754

JOB |

Energies

Energy Value Units
SCF Done: -1243.23766650 Eh
Zero-point correction 0.400762 Eh
Thermal correction to Energy 0.425374 Eh
Thermal correction to Enthalpy 0.426319 Eh
Thermal correction to Gibbs Free Energy 0.346564 Eh
Sum of electronic and zero-point Energies -1242.836905 Eh
Sum of electronic and thermal Energies -1242.812292 Eh
Sum of electronic and thermal Enthalpies -1242.811348 Eh
Sum of electronic and thermal Free Energies -1242.891102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3134 -1.1968 0.9797 2.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1772 -149.3781 -154.8867 0.5618 1.1160 1.9022

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