GENERAL INFO

Title: 000115638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1073.15520953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1954 -4.1108 -0.5696 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2329 -138.7672 -145.3200 3.8587 -9.1251 -2.3907

JOB |

Energies

Energy Value Units
SCF Done: -1073.15518570 Eh
Zero-point correction 0.406925 Eh
Thermal correction to Energy 0.428806 Eh
Thermal correction to Enthalpy 0.429751 Eh
Thermal correction to Gibbs Free Energy 0.352685 Eh
Sum of electronic and zero-point Energies -1072.748260 Eh
Sum of electronic and thermal Energies -1072.726379 Eh
Sum of electronic and thermal Enthalpies -1072.725435 Eh
Sum of electronic and thermal Free Energies -1072.802501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0588 -4.1989 0.4171 4.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6372 -139.1712 -144.7249 -3.0833 -9.1744 2.6128

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