GENERAL INFO

Title: 000060932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 2
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: -1057.09800045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8701 0.0124 -0.1976 0.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9906 -149.0315 -141.9310 -0.7925 -9.2106 -4.4722

JOB |

Energies

Energy Value Units
SCF Done: -1057.09790192 Eh
Zero-point correction 0.419080 Eh
Thermal correction to Energy 0.440760 Eh
Thermal correction to Enthalpy 0.441704 Eh
Thermal correction to Gibbs Free Energy 0.365023 Eh
Sum of electronic and zero-point Energies -1056.678822 Eh
Sum of electronic and thermal Energies -1056.657142 Eh
Sum of electronic and thermal Enthalpies -1056.656198 Eh
Sum of electronic and thermal Free Energies -1056.732878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8692 -0.0508 -0.1973 0.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7931 -147.3797 -143.6902 0.7080 9.2476 5.3363

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