GENERAL INFO

Title: 000037642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1076.53576842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2132 -1.7458 -2.3912 3.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2490 -148.9035 -157.3305 -0.3483 -0.9070 -0.6456

JOB |

Energies

Energy Value Units
SCF Done: -1076.53576057 Eh
Zero-point correction 0.458301 Eh
Thermal correction to Energy 0.482103 Eh
Thermal correction to Enthalpy 0.483048 Eh
Thermal correction to Gibbs Free Energy 0.403158 Eh
Sum of electronic and zero-point Energies -1076.077460 Eh
Sum of electronic and thermal Energies -1076.053657 Eh
Sum of electronic and thermal Enthalpies -1076.052713 Eh
Sum of electronic and thermal Free Energies -1076.132603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1208 1.9286 -2.2936 3.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6701 -149.0744 -157.0892 -0.3162 0.7298 1.1173

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