GENERAL INFO

Title: 000121321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92548
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: -904.655318098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4868 0.1868 0.0798 0.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4240 -123.1440 -121.3939 -2.3559 4.2883 -2.6256

JOB |

Energies

Energy Value Units
SCF Done: -904.655279151 Eh
Zero-point correction 0.379861 Eh
Thermal correction to Energy 0.399014 Eh
Thermal correction to Enthalpy 0.399958 Eh
Thermal correction to Gibbs Free Energy 0.330645 Eh
Sum of electronic and zero-point Energies -904.275418 Eh
Sum of electronic and thermal Energies -904.256265 Eh
Sum of electronic and thermal Enthalpies -904.255321 Eh
Sum of electronic and thermal Free Energies -904.324634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5021 0.1494 -0.0561 0.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9680 -124.0271 -120.8162 2.6022 4.5605 2.0300

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