GENERAL INFO

Title: 000164609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100507
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: -1243.25507721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4496 2.5539 -1.8625 3.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7839 -147.7822 -166.2489 1.7567 4.6701 6.2534

JOB |

Energies

Energy Value Units
SCF Done: -1243.25508690 Eh
Zero-point correction 0.400177 Eh
Thermal correction to Energy 0.423721 Eh
Thermal correction to Enthalpy 0.424665 Eh
Thermal correction to Gibbs Free Energy 0.347947 Eh
Sum of electronic and zero-point Energies -1242.854910 Eh
Sum of electronic and thermal Energies -1242.831366 Eh
Sum of electronic and thermal Enthalpies -1242.830422 Eh
Sum of electronic and thermal Free Energies -1242.907140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4709 2.5567 -1.8533 3.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6840 -147.9615 -166.2188 1.6608 4.6275 6.3407

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