GENERAL INFO

Title: 000060774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -985.570338106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9195 2.1591 2.6380 4.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2422 -144.2658 -146.3356 -1.7167 -1.6593 -0.9655

JOB |

Energies

Energy Value Units
SCF Done: -985.570212950 Eh
Zero-point correction 0.475830 Eh
Thermal correction to Energy 0.500697 Eh
Thermal correction to Enthalpy 0.501642 Eh
Thermal correction to Gibbs Free Energy 0.420132 Eh
Sum of electronic and zero-point Energies -985.094383 Eh
Sum of electronic and thermal Energies -985.069515 Eh
Sum of electronic and thermal Enthalpies -985.068571 Eh
Sum of electronic and thermal Free Energies -985.150081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7990 -2.3379 -2.6169 4.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6277 -144.4815 -146.5444 1.3859 1.3306 -1.2754

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