GENERAL INFO

Title: 000149308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: -1055.94046377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4430 2.1592 -0.3495 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5749 -125.9546 -153.0482 19.7712 1.8817 5.6889

JOB |

Energies

Energy Value Units
SCF Done: -1055.94039053 Eh
Zero-point correction 0.394269 Eh
Thermal correction to Energy 0.416638 Eh
Thermal correction to Enthalpy 0.417582 Eh
Thermal correction to Gibbs Free Energy 0.342248 Eh
Sum of electronic and zero-point Energies -1055.546122 Eh
Sum of electronic and thermal Energies -1055.523753 Eh
Sum of electronic and thermal Enthalpies -1055.522808 Eh
Sum of electronic and thermal Free Energies -1055.598143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6588 2.8037 0.3741 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7624 -139.4075 -153.4187 -22.1205 2.5932 -3.8291

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