GENERAL INFO

Title: 000072164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 3 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: -1205.50611476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9097 2.1340 0.2173 2.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1599 -143.7438 -176.4985 2.6814 3.3002 7.9207

JOB |

Energies

Energy Value Units
SCF Done: -1205.50607867 Eh
Zero-point correction 0.438513 Eh
Thermal correction to Energy 0.463829 Eh
Thermal correction to Enthalpy 0.464773 Eh
Thermal correction to Gibbs Free Energy 0.381375 Eh
Sum of electronic and zero-point Energies -1205.067566 Eh
Sum of electronic and thermal Energies -1205.042250 Eh
Sum of electronic and thermal Enthalpies -1205.041306 Eh
Sum of electronic and thermal Free Energies -1205.124703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2635 1.7678 -0.0156 2.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7524 -144.8165 -177.0964 -4.9249 2.0011 -6.7220

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