GENERAL INFO

Title: 000049819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.00969342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8710 0.8912 -2.6601 4.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4522 -146.2019 -147.2904 4.1688 -1.8995 -0.2445

JOB |

Energies

Energy Value Units
SCF Done: -1058.00965203 Eh
Zero-point correction 0.421150 Eh
Thermal correction to Energy 0.444833 Eh
Thermal correction to Enthalpy 0.445777 Eh
Thermal correction to Gibbs Free Energy 0.365311 Eh
Sum of electronic and zero-point Energies -1057.588502 Eh
Sum of electronic and thermal Energies -1057.564819 Eh
Sum of electronic and thermal Enthalpies -1057.563875 Eh
Sum of electronic and thermal Free Energies -1057.644341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7417 -3.0939 -1.8707 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5201 -148.0525 -148.3864 -0.7371 -3.3714 -1.0379

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