GENERAL INFO

Title: 000163880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -905.821615811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0564 -0.9291 -1.0645 4.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7087 -131.9073 -124.1961 -13.5606 0.9158 -0.3450

JOB |

Energies

Energy Value Units
SCF Done: -905.821730813 Eh
Zero-point correction 0.402971 Eh
Thermal correction to Energy 0.421867 Eh
Thermal correction to Enthalpy 0.422811 Eh
Thermal correction to Gibbs Free Energy 0.355871 Eh
Sum of electronic and zero-point Energies -905.418760 Eh
Sum of electronic and thermal Energies -905.399864 Eh
Sum of electronic and thermal Enthalpies -905.398920 Eh
Sum of electronic and thermal Free Energies -905.465859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0863 -0.5113 1.2213 4.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3145 -125.5184 -124.6962 6.1224 2.4575 -1.1319

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