GENERAL INFO

Title: 000005377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 1 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: -1211.69678305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9366 -1.9466 -0.9985 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9432 -174.6272 -170.3174 4.5527 -5.1239 -4.5946

JOB |

Energies

Energy Value Units
SCF Done: -1211.69682984 Eh
Zero-point correction 0.480031 Eh
Thermal correction to Energy 0.508549 Eh
Thermal correction to Enthalpy 0.509493 Eh
Thermal correction to Gibbs Free Energy 0.418398 Eh
Sum of electronic and zero-point Energies -1211.216799 Eh
Sum of electronic and thermal Energies -1211.188281 Eh
Sum of electronic and thermal Enthalpies -1211.187337 Eh
Sum of electronic and thermal Free Energies -1211.278431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9560 -2.1019 0.5017 3.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8072 -175.8579 -169.1605 -3.7911 -4.7893 3.3750

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