GENERAL INFO

Title: 000054666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1320.86199370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4144 2.7699 0.0001 3.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8984 -175.2836 -181.4832 1.2011 12.1110 -0.3778

JOB |

Energies

Energy Value Units
SCF Done: -1320.86197767 Eh
Zero-point correction 0.478649 Eh
Thermal correction to Energy 0.507012 Eh
Thermal correction to Enthalpy 0.507956 Eh
Thermal correction to Gibbs Free Energy 0.414510 Eh
Sum of electronic and zero-point Energies -1320.383329 Eh
Sum of electronic and thermal Energies -1320.354966 Eh
Sum of electronic and thermal Enthalpies -1320.354022 Eh
Sum of electronic and thermal Free Energies -1320.447467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5331 2.3055 -1.4174 3.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2628 -177.2799 -180.2728 5.7511 10.8489 -2.8285

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