GENERAL INFO

Title: 000054182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 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: -1100.17769280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0607 -0.5858 -2.5619 3.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1274 -151.6424 -153.9590 -10.4849 -12.8147 -1.4039

JOB |

Energies

Energy Value Units
SCF Done: -1100.17765963 Eh
Zero-point correction 0.521675 Eh
Thermal correction to Energy 0.550400 Eh
Thermal correction to Enthalpy 0.551344 Eh
Thermal correction to Gibbs Free Energy 0.457728 Eh
Sum of electronic and zero-point Energies -1099.655984 Eh
Sum of electronic and thermal Energies -1099.627260 Eh
Sum of electronic and thermal Enthalpies -1099.626316 Eh
Sum of electronic and thermal Free Energies -1099.719931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0743 0.6509 2.5356 3.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2486 -152.6023 -153.3123 10.4284 13.1888 -2.1301

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