GENERAL INFO

Title: 000057094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1211.96344128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2878 2.3943 -0.4959 4.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8139 -158.5223 -165.9555 -3.4073 -6.0627 6.5012

JOB |

Energies

Energy Value Units
SCF Done: -1211.96336232 Eh
Zero-point correction 0.496843 Eh
Thermal correction to Energy 0.524323 Eh
Thermal correction to Enthalpy 0.525267 Eh
Thermal correction to Gibbs Free Energy 0.435446 Eh
Sum of electronic and zero-point Energies -1211.466520 Eh
Sum of electronic and thermal Energies -1211.439039 Eh
Sum of electronic and thermal Enthalpies -1211.438095 Eh
Sum of electronic and thermal Free Energies -1211.527916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4958 3.1304 0.8703 4.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9189 -159.5260 -167.8786 2.5091 -6.4147 -3.3116

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