GENERAL INFO

Title: 000169758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1244.41006207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6029 0.9051 -0.2755 4.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5776 -152.4111 -149.9335 -0.2099 12.1857 -2.5653

JOB |

Energies

Energy Value Units
SCF Done: -1244.41015429 Eh
Zero-point correction 0.418683 Eh
Thermal correction to Energy 0.446746 Eh
Thermal correction to Enthalpy 0.447690 Eh
Thermal correction to Gibbs Free Energy 0.358980 Eh
Sum of electronic and zero-point Energies -1243.991471 Eh
Sum of electronic and thermal Energies -1243.963408 Eh
Sum of electronic and thermal Enthalpies -1243.962464 Eh
Sum of electronic and thermal Free Energies -1244.051174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5495 0.9735 -0.6537 4.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6751 -153.4075 -150.1644 1.7592 12.4714 -1.4253

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