GENERAL INFO

Title: 000121325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92573
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: -904.667272738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6134 -0.2969 0.2138 0.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4983 -121.9597 -125.0004 -3.7990 4.8741 -5.6427

JOB |

Energies

Energy Value Units
SCF Done: -904.667251610 Eh
Zero-point correction 0.381712 Eh
Thermal correction to Energy 0.400341 Eh
Thermal correction to Enthalpy 0.401285 Eh
Thermal correction to Gibbs Free Energy 0.333627 Eh
Sum of electronic and zero-point Energies -904.285540 Eh
Sum of electronic and thermal Energies -904.266911 Eh
Sum of electronic and thermal Enthalpies -904.265966 Eh
Sum of electronic and thermal Free Energies -904.333625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6164 -0.2848 -0.2217 0.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5912 -122.3168 -124.7195 3.6221 5.0118 5.6509

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