GENERAL INFO

Title: 000005512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8820
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: -985.551121237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8825 -0.8091 0.7491 1.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2972 -143.6093 -136.8042 0.1537 -4.4151 3.8642

JOB |

Energies

Energy Value Units
SCF Done: -985.551002494 Eh
Zero-point correction 0.473907 Eh
Thermal correction to Energy 0.498331 Eh
Thermal correction to Enthalpy 0.499275 Eh
Thermal correction to Gibbs Free Energy 0.419488 Eh
Sum of electronic and zero-point Energies -985.077095 Eh
Sum of electronic and thermal Energies -985.052672 Eh
Sum of electronic and thermal Enthalpies -985.051727 Eh
Sum of electronic and thermal Free Energies -985.131514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7443 -0.8393 -0.8578 1.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6518 -143.0034 -136.9610 -0.8785 -5.0249 -3.8896

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