GENERAL INFO

Title: 000254704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157179
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: -1229.96825756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4907 2.1453 2.5126 3.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3215 -162.6664 -164.8319 3.2110 8.4026 -10.5619

JOB |

Energies

Energy Value Units
SCF Done: -1229.96808523 Eh
Zero-point correction 0.503528 Eh
Thermal correction to Energy 0.530914 Eh
Thermal correction to Enthalpy 0.531859 Eh
Thermal correction to Gibbs Free Energy 0.445543 Eh
Sum of electronic and zero-point Energies -1229.464557 Eh
Sum of electronic and thermal Energies -1229.437171 Eh
Sum of electronic and thermal Enthalpies -1229.436227 Eh
Sum of electronic and thermal Free Energies -1229.522542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8184 -1.8909 2.5016 3.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2904 -161.6695 -164.6090 0.4990 -9.7689 8.9271

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