GENERAL INFO

Title: 000184820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3
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: -1095.38980964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5686 -2.3391 -1.1946 5.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9034 -139.8497 -164.0197 1.5762 2.0675 -5.6893

JOB |

Energies

Energy Value Units
SCF Done: -1095.38985256 Eh
Zero-point correction 0.434832 Eh
Thermal correction to Energy 0.460491 Eh
Thermal correction to Enthalpy 0.461436 Eh
Thermal correction to Gibbs Free Energy 0.375910 Eh
Sum of electronic and zero-point Energies -1094.955020 Eh
Sum of electronic and thermal Energies -1094.929361 Eh
Sum of electronic and thermal Enthalpies -1094.928417 Eh
Sum of electronic and thermal Free Energies -1095.013942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9066 -5.1195 -0.8595 5.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5991 -136.5826 -161.7692 -6.6973 -6.3212 -7.3596

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