GENERAL INFO

Title: 000018860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13374
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: -1250.00763533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 0.5183 1.0502 1.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6425 -173.4600 -167.9774 -5.6098 1.5149 -2.7479

JOB |

Energies

Energy Value Units
SCF Done: -1250.00755602 Eh
Zero-point correction 0.502670 Eh
Thermal correction to Energy 0.531725 Eh
Thermal correction to Enthalpy 0.532669 Eh
Thermal correction to Gibbs Free Energy 0.437284 Eh
Sum of electronic and zero-point Energies -1249.504886 Eh
Sum of electronic and thermal Energies -1249.475831 Eh
Sum of electronic and thermal Enthalpies -1249.474887 Eh
Sum of electronic and thermal Free Energies -1249.570272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 0.0650 1.0160 1.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6859 -173.5909 -167.8936 5.2674 -3.7141 1.2059

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