GENERAL INFO

Title: 000054320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 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: -1206.68131478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1838 2.3059 0.9851 2.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1763 -153.7538 -175.7331 -18.5109 -7.2508 7.0118

JOB |

Energies

Energy Value Units
SCF Done: -1206.68137469 Eh
Zero-point correction 0.461012 Eh
Thermal correction to Energy 0.487857 Eh
Thermal correction to Enthalpy 0.488801 Eh
Thermal correction to Gibbs Free Energy 0.399607 Eh
Sum of electronic and zero-point Energies -1206.220363 Eh
Sum of electronic and thermal Energies -1206.193518 Eh
Sum of electronic and thermal Enthalpies -1206.192574 Eh
Sum of electronic and thermal Free Energies -1206.281767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1504 2.5039 0.1768 2.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6819 -152.4316 -177.6248 -20.0969 -1.5319 -0.5078

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