GENERAL INFO

Title: 000102634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 1
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: -962.355219305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3646 3.1986 -0.7134 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4469 -145.7755 -137.9558 1.1024 -1.3413 -4.8475

JOB |

Energies

Energy Value Units
SCF Done: -962.355200545 Eh
Zero-point correction 0.438268 Eh
Thermal correction to Energy 0.461820 Eh
Thermal correction to Enthalpy 0.462765 Eh
Thermal correction to Gibbs Free Energy 0.385836 Eh
Sum of electronic and zero-point Energies -961.916933 Eh
Sum of electronic and thermal Energies -961.893380 Eh
Sum of electronic and thermal Enthalpies -961.892436 Eh
Sum of electronic and thermal Free Energies -961.969365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4629 -3.1760 -0.7571 3.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7243 -145.2759 -137.8420 2.3313 1.3452 4.8238

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