GENERAL INFO

Title: 000010513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1148.29135285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9149 -1.2979 1.5723 2.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7345 -153.1239 -156.2118 5.0297 -0.4291 6.7953

JOB |

Energies

Energy Value Units
SCF Done: -1148.29134010 Eh
Zero-point correction 0.414311 Eh
Thermal correction to Energy 0.435140 Eh
Thermal correction to Enthalpy 0.436084 Eh
Thermal correction to Gibbs Free Energy 0.366870 Eh
Sum of electronic and zero-point Energies -1147.877030 Eh
Sum of electronic and thermal Energies -1147.856200 Eh
Sum of electronic and thermal Enthalpies -1147.855256 Eh
Sum of electronic and thermal Free Energies -1147.924470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8752 -1.3203 -1.6013 2.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2696 -152.9948 -156.4373 -4.3880 -0.1713 -6.6729

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