GENERAL INFO

Title: 000257361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2
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: -1035.15849932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1199 1.7989 0.0502 4.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1536 -133.3973 -146.5760 -1.5156 -0.8763 1.3675

JOB |

Energies

Energy Value Units
SCF Done: -1035.15862609 Eh
Zero-point correction 0.399241 Eh
Thermal correction to Energy 0.422346 Eh
Thermal correction to Enthalpy 0.423290 Eh
Thermal correction to Gibbs Free Energy 0.343957 Eh
Sum of electronic and zero-point Energies -1034.759385 Eh
Sum of electronic and thermal Energies -1034.736280 Eh
Sum of electronic and thermal Enthalpies -1034.735336 Eh
Sum of electronic and thermal Free Energies -1034.814669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3547 -0.6304 0.9207 4.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1816 -130.6248 -146.2680 -2.2333 2.6560 -0.3235

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