GENERAL INFO

Title: 000015837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -904.636707570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0555 2.3475 -0.2795 3.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9438 -118.4564 -129.7585 -6.2920 4.5602 3.7655

JOB |

Energies

Energy Value Units
SCF Done: -904.636627177 Eh
Zero-point correction 0.374268 Eh
Thermal correction to Energy 0.396101 Eh
Thermal correction to Enthalpy 0.397045 Eh
Thermal correction to Gibbs Free Energy 0.319961 Eh
Sum of electronic and zero-point Energies -904.262359 Eh
Sum of electronic and thermal Energies -904.240526 Eh
Sum of electronic and thermal Enthalpies -904.239582 Eh
Sum of electronic and thermal Free Energies -904.316666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6345 -2.5537 -0.7842 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7726 -118.9796 -131.6379 -4.8869 -4.0998 -3.4148

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