GENERAL INFO

Title: 000167664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1037.52935161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0338 1.2329 -0.3063 1.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4506 -152.8564 -141.2809 -1.2077 -5.2392 9.7293

JOB |

Energies

Energy Value Units
SCF Done: -1037.52931410 Eh
Zero-point correction 0.443484 Eh
Thermal correction to Energy 0.467466 Eh
Thermal correction to Enthalpy 0.468410 Eh
Thermal correction to Gibbs Free Energy 0.386678 Eh
Sum of electronic and zero-point Energies -1037.085830 Eh
Sum of electronic and thermal Energies -1037.061848 Eh
Sum of electronic and thermal Enthalpies -1037.060904 Eh
Sum of electronic and thermal Free Energies -1037.142636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0270 -1.2756 -0.0472 1.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7322 -156.0475 -138.3619 0.1029 5.1938 -6.8954

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