GENERAL INFO

Title: 000087935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56899
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: -1035.18764413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5979 0.2414 1.3307 8.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3815 -145.5114 -146.7839 -0.3873 -0.7923 0.0676

JOB |

Energies

Energy Value Units
SCF Done: -1035.18764437 Eh
Zero-point correction 0.399227 Eh
Thermal correction to Energy 0.422680 Eh
Thermal correction to Enthalpy 0.423625 Eh
Thermal correction to Gibbs Free Energy 0.344227 Eh
Sum of electronic and zero-point Energies -1034.788418 Eh
Sum of electronic and thermal Energies -1034.764964 Eh
Sum of electronic and thermal Enthalpies -1034.764020 Eh
Sum of electronic and thermal Free Energies -1034.843417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5858 0.2169 1.4108 8.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1701 -145.5219 -146.5813 -0.1987 -1.6312 0.0739

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