GENERAL INFO

Title: 000257819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161553
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: -1035.16502082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 7.5175 0.0662 7.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6787 -142.3074 -148.3886 -0.0593 6.9149 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -1035.16502240 Eh
Zero-point correction 0.396531 Eh
Thermal correction to Energy 0.419334 Eh
Thermal correction to Enthalpy 0.420279 Eh
Thermal correction to Gibbs Free Energy 0.339775 Eh
Sum of electronic and zero-point Energies -1034.768491 Eh
Sum of electronic and thermal Energies -1034.745688 Eh
Sum of electronic and thermal Enthalpies -1034.744744 Eh
Sum of electronic and thermal Free Energies -1034.825248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -7.5179 -0.0040 7.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5852 -142.1534 -148.4817 0.0135 -6.6695 0.0249

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