GENERAL INFO

Title: 000217653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O2
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: -1151.60755655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1825 -0.9886 0.8943 1.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5915 -152.2598 -160.9587 -1.7353 3.4696 -3.5255

JOB |

Energies

Energy Value Units
SCF Done: -1151.60750995 Eh
Zero-point correction 0.460269 Eh
Thermal correction to Energy 0.485686 Eh
Thermal correction to Enthalpy 0.486630 Eh
Thermal correction to Gibbs Free Energy 0.399128 Eh
Sum of electronic and zero-point Energies -1151.147241 Eh
Sum of electronic and thermal Energies -1151.121824 Eh
Sum of electronic and thermal Enthalpies -1151.120880 Eh
Sum of electronic and thermal Free Energies -1151.208382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2852 -0.5371 -1.1996 1.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9086 -155.9931 -156.9078 1.4929 3.4238 5.9003

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