GENERAL INFO

Title: 000195526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -985.878754784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4444 -1.1103 1.7722 12.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1898 -125.3660 -126.1584 -7.0059 1.9573 4.0130

JOB |

Energies

Energy Value Units
SCF Done: -985.878871902 Eh
Zero-point correction 0.493391 Eh
Thermal correction to Energy 0.517210 Eh
Thermal correction to Enthalpy 0.518154 Eh
Thermal correction to Gibbs Free Energy 0.439115 Eh
Sum of electronic and zero-point Energies -985.385481 Eh
Sum of electronic and thermal Energies -985.361662 Eh
Sum of electronic and thermal Enthalpies -985.360718 Eh
Sum of electronic and thermal Free Energies -985.439757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0273 1.3325 -1.4010 12.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7000 -122.1625 -130.1103 -2.5157 4.9680 -1.3708

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