GENERAL INFO

Title: 000034626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -987.074529570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9918 0.5782 -1.2946 15.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0530 -127.5454 -128.1199 8.2051 -6.3749 2.5439

JOB |

Energies

Energy Value Units
SCF Done: -987.074499991 Eh
Zero-point correction 0.514313 Eh
Thermal correction to Energy 0.539029 Eh
Thermal correction to Enthalpy 0.539973 Eh
Thermal correction to Gibbs Free Energy 0.458908 Eh
Sum of electronic and zero-point Energies -986.560187 Eh
Sum of electronic and thermal Energies -986.535471 Eh
Sum of electronic and thermal Enthalpies -986.534527 Eh
Sum of electronic and thermal Free Energies -986.615592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1387 1.3829 1.2490 14.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3175 -127.8450 -128.4233 -4.7588 -6.8982 -2.8141

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