GENERAL INFO

Title: 000199367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118886
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: -1172.47568527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4993 -0.3353 -2.0737 2.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4782 -159.2343 -157.3108 2.6060 2.0174 3.0013

JOB |

Energies

Energy Value Units
SCF Done: -1172.47567745 Eh
Zero-point correction 0.453461 Eh
Thermal correction to Energy 0.479777 Eh
Thermal correction to Enthalpy 0.480721 Eh
Thermal correction to Gibbs Free Energy 0.395821 Eh
Sum of electronic and zero-point Energies -1172.022216 Eh
Sum of electronic and thermal Energies -1171.995900 Eh
Sum of electronic and thermal Enthalpies -1171.994956 Eh
Sum of electronic and thermal Free Energies -1172.079857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5996 -0.0530 2.0740 2.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2961 -159.4409 -156.0400 -3.6869 -1.9916 2.2815

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