GENERAL INFO

Title: 000200405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1000.37616901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3702 0.1411 -0.0504 0.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1670 -133.1582 -152.0198 4.1488 -1.5466 -1.2283

JOB |

Energies

Energy Value Units
SCF Done: -1000.37614710 Eh
Zero-point correction 0.445300 Eh
Thermal correction to Energy 0.468697 Eh
Thermal correction to Enthalpy 0.469641 Eh
Thermal correction to Gibbs Free Energy 0.388888 Eh
Sum of electronic and zero-point Energies -999.930847 Eh
Sum of electronic and thermal Energies -999.907451 Eh
Sum of electronic and thermal Enthalpies -999.906506 Eh
Sum of electronic and thermal Free Energies -999.987259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 -0.1377 0.0426 0.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3103 -133.0188 -152.0505 -3.8174 1.3093 -0.7347

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