GENERAL INFO

Title: 000001065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2
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: -1035.05517004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7493 4.4627 2.4577 5.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9267 -139.9669 -150.9747 11.5317 8.7514 -0.3909

JOB |

Energies

Energy Value Units
SCF Done: -1035.05519217 Eh
Zero-point correction 0.400498 Eh
Thermal correction to Energy 0.421660 Eh
Thermal correction to Enthalpy 0.422604 Eh
Thermal correction to Gibbs Free Energy 0.349437 Eh
Sum of electronic and zero-point Energies -1034.654694 Eh
Sum of electronic and thermal Energies -1034.633533 Eh
Sum of electronic and thermal Enthalpies -1034.632588 Eh
Sum of electronic and thermal Free Energies -1034.705755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8280 -4.9230 1.1966 5.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5186 -140.6825 -150.3055 14.3236 -3.7671 3.8443

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