GENERAL INFO

Title: 000028693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 N 3 O 2
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: -1283.08211410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2967 -1.2003 -1.8331 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1934 -167.0849 -180.2637 -4.3899 -4.4381 -5.5525

JOB |

Energies

Energy Value Units
SCF Done: -1283.08207511 Eh
Zero-point correction 0.491574 Eh
Thermal correction to Energy 0.518773 Eh
Thermal correction to Enthalpy 0.519717 Eh
Thermal correction to Gibbs Free Energy 0.429354 Eh
Sum of electronic and zero-point Energies -1282.590501 Eh
Sum of electronic and thermal Energies -1282.563302 Eh
Sum of electronic and thermal Enthalpies -1282.562358 Eh
Sum of electronic and thermal Free Energies -1282.652721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3597 -0.8189 -1.9261 3.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9917 -165.4445 -181.1450 -4.9105 -5.6658 -3.2877

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