GENERAL INFO

Title: 000199382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 31 N 1 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: -1137.76158396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6995 0.9368 -0.5710 2.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4682 -164.1921 -156.3423 -1.1646 0.6329 0.4623

JOB |

Energies

Energy Value Units
SCF Done: -1137.76156437 Eh
Zero-point correction 0.499335 Eh
Thermal correction to Energy 0.526610 Eh
Thermal correction to Enthalpy 0.527554 Eh
Thermal correction to Gibbs Free Energy 0.438620 Eh
Sum of electronic and zero-point Energies -1137.262230 Eh
Sum of electronic and thermal Energies -1137.234954 Eh
Sum of electronic and thermal Enthalpies -1137.234010 Eh
Sum of electronic and thermal Free Energies -1137.322945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7678 0.9437 0.2720 2.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6237 -163.4902 -156.8525 1.5761 0.2459 1.8609

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