GENERAL INFO

Title: 000130621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75620
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: -1172.45373288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8117 0.6288 -1.2845 1.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9926 -164.0576 -161.5209 6.7879 10.4867 -2.3788

JOB |

Energies

Energy Value Units
SCF Done: -1172.45370374 Eh
Zero-point correction 0.452793 Eh
Thermal correction to Energy 0.480037 Eh
Thermal correction to Enthalpy 0.480981 Eh
Thermal correction to Gibbs Free Energy 0.392499 Eh
Sum of electronic and zero-point Energies -1172.000911 Eh
Sum of electronic and thermal Energies -1171.973667 Eh
Sum of electronic and thermal Enthalpies -1171.972722 Eh
Sum of electronic and thermal Free Energies -1172.061205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8513 0.7504 -1.1900 1.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2074 -163.7527 -162.9961 2.0566 10.6926 -3.8094

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