GENERAL INFO

Title: 000037638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -959.967361889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6953 2.9746 -0.2585 3.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8153 -138.3835 -135.3523 -1.8775 0.7167 -2.2865

JOB |

Energies

Energy Value Units
SCF Done: -959.967206377 Eh
Zero-point correction 0.392852 Eh
Thermal correction to Energy 0.414290 Eh
Thermal correction to Enthalpy 0.415234 Eh
Thermal correction to Gibbs Free Energy 0.341803 Eh
Sum of electronic and zero-point Energies -959.574355 Eh
Sum of electronic and thermal Energies -959.552916 Eh
Sum of electronic and thermal Enthalpies -959.551972 Eh
Sum of electronic and thermal Free Energies -959.625404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6030 3.0242 0.2777 3.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5195 -137.2373 -136.2693 -2.0151 0.4035 -2.7362

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