GENERAL INFO

Title: 000206154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO2
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: -1057.10092993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6814 -1.4268 -2.5828 3.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4867 -123.7934 -158.1025 3.8328 -2.8259 2.1567

JOB |

Energies

Energy Value Units
SCF Done: -1057.10096671 Eh
Zero-point correction 0.417929 Eh
Thermal correction to Energy 0.440144 Eh
Thermal correction to Enthalpy 0.441088 Eh
Thermal correction to Gibbs Free Energy 0.366038 Eh
Sum of electronic and zero-point Energies -1056.683037 Eh
Sum of electronic and thermal Energies -1056.660823 Eh
Sum of electronic and thermal Enthalpies -1056.659878 Eh
Sum of electronic and thermal Free Energies -1056.734929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8164 1.8381 -2.2038 3.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4136 -124.4057 -157.5999 2.8726 5.0703 4.3644

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