GENERAL INFO

Title: 000056551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1131.03558883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3691 0.5153 -3.1778 3.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1591 -150.7667 -143.4272 -0.2662 -0.0074 3.0339

JOB |

Energies

Energy Value Units
SCF Done: -1131.03546235 Eh
Zero-point correction 0.398174 Eh
Thermal correction to Energy 0.420085 Eh
Thermal correction to Enthalpy 0.421029 Eh
Thermal correction to Gibbs Free Energy 0.344365 Eh
Sum of electronic and zero-point Energies -1130.637288 Eh
Sum of electronic and thermal Energies -1130.615378 Eh
Sum of electronic and thermal Enthalpies -1130.614433 Eh
Sum of electronic and thermal Free Energies -1130.691097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8820 -1.9147 -2.2425 3.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0890 -143.0925 -150.3289 -2.4796 -0.7027 3.3571

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