GENERAL INFO

Title: 000117714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 2 O 1
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: -1152.67651481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 4.7843 3.5246 5.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1403 -165.9129 -166.5886 -1.8197 -3.6906 -2.2045

JOB |

Energies

Energy Value Units
SCF Done: -1152.67656570 Eh
Zero-point correction 0.475117 Eh
Thermal correction to Energy 0.498421 Eh
Thermal correction to Enthalpy 0.499365 Eh
Thermal correction to Gibbs Free Energy 0.421920 Eh
Sum of electronic and zero-point Energies -1152.201449 Eh
Sum of electronic and thermal Energies -1152.178145 Eh
Sum of electronic and thermal Enthalpies -1152.177201 Eh
Sum of electronic and thermal Free Energies -1152.254646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0096 5.9526 0.0282 5.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8778 -168.5654 -164.2954 -0.0020 0.6379 -0.0855

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