GENERAL INFO

Title: 000209332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1023.59799930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6071 0.0626 0.5984 1.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1795 -154.6162 -142.1676 4.8752 -8.9372 4.5158

JOB |

Energies

Energy Value Units
SCF Done: -1023.59797658 Eh
Zero-point correction 0.485051 Eh
Thermal correction to Energy 0.508642 Eh
Thermal correction to Enthalpy 0.509586 Eh
Thermal correction to Gibbs Free Energy 0.428024 Eh
Sum of electronic and zero-point Energies -1023.112925 Eh
Sum of electronic and thermal Energies -1023.089334 Eh
Sum of electronic and thermal Enthalpies -1023.088390 Eh
Sum of electronic and thermal Free Energies -1023.169953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6070 -0.5141 -0.3148 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0433 -142.1592 -154.7183 4.4807 9.2284 4.5707

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