GENERAL INFO

Title: 000028932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1132.25855144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3289 -1.1539 3.4251 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3642 -141.4537 -162.7229 1.0669 -5.2863 8.0201

JOB |

Energies

Energy Value Units
SCF Done: -1132.25853898 Eh
Zero-point correction 0.421313 Eh
Thermal correction to Energy 0.444556 Eh
Thermal correction to Enthalpy 0.445500 Eh
Thermal correction to Gibbs Free Energy 0.363939 Eh
Sum of electronic and zero-point Energies -1131.837226 Eh
Sum of electronic and thermal Energies -1131.813983 Eh
Sum of electronic and thermal Enthalpies -1131.813039 Eh
Sum of electronic and thermal Free Energies -1131.894600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4144 0.9715 -3.4224 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4020 -140.5911 -163.1738 -0.9554 6.2673 6.6781

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