GENERAL INFO

Title: 000273810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H30N2O
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: -1229.97606477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3450 -1.0875 -2.5911 2.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8601 -161.5589 -170.1709 -1.5186 3.6879 -6.8129

JOB |

Energies

Energy Value Units
SCF Done: -1229.97593713 Eh
Zero-point correction 0.503724 Eh
Thermal correction to Energy 0.531234 Eh
Thermal correction to Enthalpy 0.532178 Eh
Thermal correction to Gibbs Free Energy 0.444643 Eh
Sum of electronic and zero-point Energies -1229.472213 Eh
Sum of electronic and thermal Energies -1229.444703 Eh
Sum of electronic and thermal Enthalpies -1229.443759 Eh
Sum of electronic and thermal Free Energies -1229.531294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0709 -1.6411 -2.3064 2.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2795 -164.9918 -167.3444 -2.6099 5.1552 -7.0905

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