GENERAL INFO

Title: 000111926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 3
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: -1056.08610784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6244 1.6583 -0.5604 7.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0619 -142.9182 -143.1244 17.1104 6.1226 -1.1536

JOB |

Energies

Energy Value Units
SCF Done: -1056.08604348 Eh
Zero-point correction 0.405256 Eh
Thermal correction to Energy 0.428615 Eh
Thermal correction to Enthalpy 0.429560 Eh
Thermal correction to Gibbs Free Energy 0.348671 Eh
Sum of electronic and zero-point Energies -1055.680788 Eh
Sum of electronic and thermal Energies -1055.657428 Eh
Sum of electronic and thermal Enthalpies -1055.656484 Eh
Sum of electronic and thermal Free Energies -1055.737372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6160 1.7642 -0.2634 7.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3145 -142.6429 -143.5614 16.4967 8.9837 -1.2883

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