GENERAL INFO

Title: 000072035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1131.03985761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4247 2.8904 -0.7774 3.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3335 -125.4133 -160.7297 -5.6426 1.6559 -6.6019

JOB |

Energies

Energy Value Units
SCF Done: -1131.03983585 Eh
Zero-point correction 0.462536 Eh
Thermal correction to Energy 0.489050 Eh
Thermal correction to Enthalpy 0.489994 Eh
Thermal correction to Gibbs Free Energy 0.403385 Eh
Sum of electronic and zero-point Energies -1130.577300 Eh
Sum of electronic and thermal Energies -1130.550786 Eh
Sum of electronic and thermal Enthalpies -1130.549842 Eh
Sum of electronic and thermal Free Energies -1130.636451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6053 3.2949 0.1541 3.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4210 -123.8119 -161.7982 6.5631 3.9535 0.9166

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