GENERAL INFO

Title: 000060644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1115.95216182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0546 0.0001 0.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9684 -165.5773 -149.3585 -0.0019 -18.3435 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1115.95213731 Eh
Zero-point correction 0.495543 Eh
Thermal correction to Energy 0.524612 Eh
Thermal correction to Enthalpy 0.525556 Eh
Thermal correction to Gibbs Free Energy 0.428767 Eh
Sum of electronic and zero-point Energies -1115.456594 Eh
Sum of electronic and thermal Energies -1115.427525 Eh
Sum of electronic and thermal Enthalpies -1115.426581 Eh
Sum of electronic and thermal Free Energies -1115.523370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0546 0.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7410 -149.5859 -165.5894 -17.8947 -0.0044 -0.0011

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