GENERAL INFO

Title: 000055880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36860
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: -904.672679266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0237 -1.7336 0.6222 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2601 -131.3953 -125.0180 -0.7462 6.1600 1.3431

JOB |

Energies

Energy Value Units
SCF Done: -904.672691879 Eh
Zero-point correction 0.378685 Eh
Thermal correction to Energy 0.397464 Eh
Thermal correction to Enthalpy 0.398408 Eh
Thermal correction to Gibbs Free Energy 0.331995 Eh
Sum of electronic and zero-point Energies -904.294007 Eh
Sum of electronic and thermal Energies -904.275228 Eh
Sum of electronic and thermal Enthalpies -904.274284 Eh
Sum of electronic and thermal Free Energies -904.340696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1138 1.6958 0.5686 2.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0188 -131.7138 -125.1649 0.0993 -5.8742 -1.5936

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