GENERAL INFO

Title: 000260288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O2
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: -1036.26612276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0428 -1.4877 -0.1888 1.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7886 -144.9593 -138.7788 11.8672 -6.3978 -0.9529

JOB |

Energies

Energy Value Units
SCF Done: -1036.26605348 Eh
Zero-point correction 0.421164 Eh
Thermal correction to Energy 0.444259 Eh
Thermal correction to Enthalpy 0.445203 Eh
Thermal correction to Gibbs Free Energy 0.364548 Eh
Sum of electronic and zero-point Energies -1035.844890 Eh
Sum of electronic and thermal Energies -1035.821794 Eh
Sum of electronic and thermal Enthalpies -1035.820850 Eh
Sum of electronic and thermal Free Energies -1035.901505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1039 -1.4649 -0.3070 1.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4388 -145.6595 -139.1999 12.4235 -5.6653 -0.9283

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