GENERAL INFO

Title: 000089341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58188
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: -904.666884781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6223 0.5135 -2.4249 2.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8024 -119.9998 -127.3314 -0.4496 2.5028 -0.3500

JOB |

Energies

Energy Value Units
SCF Done: -904.666849282 Eh
Zero-point correction 0.379326 Eh
Thermal correction to Energy 0.399059 Eh
Thermal correction to Enthalpy 0.400003 Eh
Thermal correction to Gibbs Free Energy 0.327821 Eh
Sum of electronic and zero-point Energies -904.287524 Eh
Sum of electronic and thermal Energies -904.267790 Eh
Sum of electronic and thermal Enthalpies -904.266846 Eh
Sum of electronic and thermal Free Energies -904.339029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5869 0.2639 2.4732 2.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6912 -120.1620 -127.1737 0.6417 2.9978 0.8132

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