GENERAL INFO

Title: 000047184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1036.29557885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2352 5.8134 0.1047 5.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0065 -153.7786 -140.5877 -7.8945 -1.9962 1.8838

JOB |

Energies

Energy Value Units
SCF Done: -1036.29554260 Eh
Zero-point correction 0.419100 Eh
Thermal correction to Energy 0.443510 Eh
Thermal correction to Enthalpy 0.444454 Eh
Thermal correction to Gibbs Free Energy 0.359427 Eh
Sum of electronic and zero-point Energies -1035.876443 Eh
Sum of electronic and thermal Energies -1035.852033 Eh
Sum of electronic and thermal Enthalpies -1035.851088 Eh
Sum of electronic and thermal Free Energies -1035.936115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0453 4.9246 -0.5821 5.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8828 -153.7991 -141.1090 7.0221 -1.5412 1.8010

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