GENERAL INFO

Title: 000051331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1135.80653431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7763 -3.7564 -2.1451 8.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1628 -162.1660 -157.7564 -12.9321 -20.5373 -1.7448

JOB |

Energies

Energy Value Units
SCF Done: -1135.80651649 Eh
Zero-point correction 0.485971 Eh
Thermal correction to Energy 0.511550 Eh
Thermal correction to Enthalpy 0.512494 Eh
Thermal correction to Gibbs Free Energy 0.431823 Eh
Sum of electronic and zero-point Energies -1135.320545 Eh
Sum of electronic and thermal Energies -1135.294966 Eh
Sum of electronic and thermal Enthalpies -1135.294022 Eh
Sum of electronic and thermal Free Energies -1135.374694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6093 4.0679 2.0961 8.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5089 -163.6375 -158.2594 15.4131 20.8767 -2.6940

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