GENERAL INFO

Title: 000034840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 7
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: -1274.21773336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8621 1.0578 -0.6554 4.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4546 -169.2315 -157.2993 -0.7199 -10.4372 -11.3966

JOB |

Energies

Energy Value Units
SCF Done: -1274.21780094 Eh
Zero-point correction 0.471273 Eh
Thermal correction to Energy 0.497033 Eh
Thermal correction to Enthalpy 0.497978 Eh
Thermal correction to Gibbs Free Energy 0.412206 Eh
Sum of electronic and zero-point Energies -1273.746527 Eh
Sum of electronic and thermal Energies -1273.720768 Eh
Sum of electronic and thermal Enthalpies -1273.719823 Eh
Sum of electronic and thermal Free Energies -1273.805595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6958 1.5704 0.5764 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7493 -162.1153 -163.1693 0.5374 -7.9030 13.7652

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