GENERAL INFO

Title: 000127928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 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: -1172.45957008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3698 4.7259 0.2329 5.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2884 -174.3438 -158.1138 9.7284 -7.0503 3.6940

JOB |

Energies

Energy Value Units
SCF Done: -1172.45951130 Eh
Zero-point correction 0.455678 Eh
Thermal correction to Energy 0.481402 Eh
Thermal correction to Enthalpy 0.482346 Eh
Thermal correction to Gibbs Free Energy 0.394816 Eh
Sum of electronic and zero-point Energies -1172.003834 Eh
Sum of electronic and thermal Energies -1171.978110 Eh
Sum of electronic and thermal Enthalpies -1171.977166 Eh
Sum of electronic and thermal Free Energies -1172.064696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1559 4.8306 -0.6716 5.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6585 -174.8564 -157.3652 -10.2473 -5.8534 -2.3613

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