GENERAL INFO

Title: 000239139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O
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: -1075.30165063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7249 1.4806 -0.7533 1.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2601 -129.3124 -148.4655 0.8886 2.3533 -0.0267

JOB |

Energies

Energy Value Units
SCF Done: -1075.30162473 Eh
Zero-point correction 0.431267 Eh
Thermal correction to Energy 0.457045 Eh
Thermal correction to Enthalpy 0.457989 Eh
Thermal correction to Gibbs Free Energy 0.372058 Eh
Sum of electronic and zero-point Energies -1074.870358 Eh
Sum of electronic and thermal Energies -1074.844580 Eh
Sum of electronic and thermal Enthalpies -1074.843635 Eh
Sum of electronic and thermal Free Energies -1074.929567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7070 -1.4838 0.7639 1.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3501 -129.5105 -148.4083 -0.8935 -2.9511 0.1363

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