GENERAL INFO

Title: 000041313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 3
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: -1094.19910878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3939 -0.1494 -0.2863 3.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0728 -141.6905 -144.1998 6.9233 0.5518 4.7863

JOB |

Energies

Energy Value Units
SCF Done: -1094.19908256 Eh
Zero-point correction 0.413508 Eh
Thermal correction to Energy 0.436714 Eh
Thermal correction to Enthalpy 0.437658 Eh
Thermal correction to Gibbs Free Energy 0.357342 Eh
Sum of electronic and zero-point Energies -1093.785575 Eh
Sum of electronic and thermal Energies -1093.762368 Eh
Sum of electronic and thermal Enthalpies -1093.761424 Eh
Sum of electronic and thermal Free Energies -1093.841740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3564 0.5330 -0.2628 3.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2636 -140.9757 -146.2131 6.4788 0.7516 -3.7410

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