GENERAL INFO

Title: 000052495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1058.32453572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8145 0.5827 2.0924 2.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1703 -141.8939 -154.8712 1.2094 -0.9171 1.6189

JOB |

Energies

Energy Value Units
SCF Done: -1058.32456438 Eh
Zero-point correction 0.436821 Eh
Thermal correction to Energy 0.461385 Eh
Thermal correction to Enthalpy 0.462330 Eh
Thermal correction to Gibbs Free Energy 0.379884 Eh
Sum of electronic and zero-point Energies -1057.887743 Eh
Sum of electronic and thermal Energies -1057.863179 Eh
Sum of electronic and thermal Enthalpies -1057.862235 Eh
Sum of electronic and thermal Free Energies -1057.944680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8099 1.0754 -1.8887 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7302 -141.8430 -154.8884 -1.1313 -2.1000 1.5882

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