GENERAL INFO

Title: 000021847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 2
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: -1150.49590339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1724 -2.4482 -0.5838 3.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0435 -158.3649 -154.9957 -12.0039 2.4674 2.5083

JOB |

Energies

Energy Value Units
SCF Done: -1150.49587405 Eh
Zero-point correction 0.441501 Eh
Thermal correction to Energy 0.464960 Eh
Thermal correction to Enthalpy 0.465905 Eh
Thermal correction to Gibbs Free Energy 0.386810 Eh
Sum of electronic and zero-point Energies -1150.054373 Eh
Sum of electronic and thermal Energies -1150.030914 Eh
Sum of electronic and thermal Enthalpies -1150.029969 Eh
Sum of electronic and thermal Free Energies -1150.109064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2100 2.3682 0.7498 3.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7475 -157.6290 -154.7002 11.4109 -1.1651 1.9522

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