GENERAL INFO

Title: 000103475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 1
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: -958.700231859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6027 -0.2620 -0.0709 1.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9715 -123.2121 -140.9239 1.7869 4.1267 3.6789

JOB |

Energies

Energy Value Units
SCF Done: -958.700230849 Eh
Zero-point correction 0.367408 Eh
Thermal correction to Energy 0.389371 Eh
Thermal correction to Enthalpy 0.390316 Eh
Thermal correction to Gibbs Free Energy 0.315298 Eh
Sum of electronic and zero-point Energies -958.332823 Eh
Sum of electronic and thermal Energies -958.310859 Eh
Sum of electronic and thermal Enthalpies -958.309915 Eh
Sum of electronic and thermal Free Energies -958.384933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6091 0.1709 0.1528 1.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4207 -122.7435 -141.9038 1.2819 0.7384 1.0455

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