GENERAL INFO

Title: 000037646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1077.72419105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7183 -1.8823 -1.8537 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9232 -148.9377 -156.4819 -1.0852 -2.2955 0.9157

JOB |

Energies

Energy Value Units
SCF Done: -1077.72405141 Eh
Zero-point correction 0.476963 Eh
Thermal correction to Energy 0.503213 Eh
Thermal correction to Enthalpy 0.504157 Eh
Thermal correction to Gibbs Free Energy 0.417734 Eh
Sum of electronic and zero-point Energies -1077.247089 Eh
Sum of electronic and thermal Energies -1077.220839 Eh
Sum of electronic and thermal Enthalpies -1077.219895 Eh
Sum of electronic and thermal Free Energies -1077.306318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 -2.0251 -1.7540 2.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4580 -148.7380 -156.4740 -1.0486 -1.9742 0.6318

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