GENERAL INFO

Title: 000049686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1093.00966393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1003 5.3999 -0.4106 5.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7722 -152.8402 -148.0793 -3.4511 -1.5597 2.4150

JOB |

Energies

Energy Value Units
SCF Done: -1093.00967592 Eh
Zero-point correction 0.390706 Eh
Thermal correction to Energy 0.414794 Eh
Thermal correction to Enthalpy 0.415738 Eh
Thermal correction to Gibbs Free Energy 0.336324 Eh
Sum of electronic and zero-point Energies -1092.618970 Eh
Sum of electronic and thermal Energies -1092.594882 Eh
Sum of electronic and thermal Enthalpies -1092.593938 Eh
Sum of electronic and thermal Free Energies -1092.673352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 5.4343 0.7520 5.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6244 -152.1507 -148.4073 5.5155 -1.9401 -3.6906

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