GENERAL INFO

Title: 000043491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29437
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: -1249.97508793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6263 -0.3348 -1.5148 1.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4010 -170.4655 -174.6473 0.1236 -9.6737 4.0618

JOB |

Energies

Energy Value Units
SCF Done: -1249.97516377 Eh
Zero-point correction 0.503522 Eh
Thermal correction to Energy 0.531845 Eh
Thermal correction to Enthalpy 0.532789 Eh
Thermal correction to Gibbs Free Energy 0.443439 Eh
Sum of electronic and zero-point Energies -1249.471641 Eh
Sum of electronic and thermal Energies -1249.443319 Eh
Sum of electronic and thermal Enthalpies -1249.442375 Eh
Sum of electronic and thermal Free Energies -1249.531725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5490 0.4818 -1.5050 1.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6071 -169.6565 -176.4025 -1.0300 8.0572 -3.5901

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