GENERAL INFO

Title: 000057364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 2 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: -1188.53568821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1594 4.0270 -0.2677 4.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6826 -147.8652 -170.4296 -35.4685 5.9846 5.9573

JOB |

Energies

Energy Value Units
SCF Done: -1188.53569497 Eh
Zero-point correction 0.444871 Eh
Thermal correction to Energy 0.469324 Eh
Thermal correction to Enthalpy 0.470268 Eh
Thermal correction to Gibbs Free Energy 0.387845 Eh
Sum of electronic and zero-point Energies -1188.090824 Eh
Sum of electronic and thermal Energies -1188.066371 Eh
Sum of electronic and thermal Enthalpies -1188.065427 Eh
Sum of electronic and thermal Free Energies -1188.147850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1318 -4.0361 0.0583 4.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2066 -149.6045 -169.3045 -36.0333 -3.0485 -7.3699

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