GENERAL INFO

Title: 000067383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1250.02931645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8074 2.5746 0.2177 4.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1343 -163.9726 -173.9080 3.8174 4.8583 -5.8364

JOB |

Energies

Energy Value Units
SCF Done: -1250.02922788 Eh
Zero-point correction 0.506244 Eh
Thermal correction to Energy 0.533335 Eh
Thermal correction to Enthalpy 0.534279 Eh
Thermal correction to Gibbs Free Energy 0.446903 Eh
Sum of electronic and zero-point Energies -1249.522984 Eh
Sum of electronic and thermal Energies -1249.495893 Eh
Sum of electronic and thermal Enthalpies -1249.494949 Eh
Sum of electronic and thermal Free Energies -1249.582325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8275 -2.5071 0.4864 4.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5178 -162.8530 -175.0984 2.8986 -5.0853 4.6196

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