GENERAL INFO

Title: 000056548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1057.33207683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7966 -0.2456 0.7560 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0780 -133.1565 -146.6696 -2.5852 -0.0262 3.3733

JOB |

Energies

Energy Value Units
SCF Done: -1057.33205262 Eh
Zero-point correction 0.429553 Eh
Thermal correction to Energy 0.453167 Eh
Thermal correction to Enthalpy 0.454111 Eh
Thermal correction to Gibbs Free Energy 0.375922 Eh
Sum of electronic and zero-point Energies -1056.902499 Eh
Sum of electronic and thermal Energies -1056.878885 Eh
Sum of electronic and thermal Enthalpies -1056.877941 Eh
Sum of electronic and thermal Free Energies -1056.956131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7580 0.0441 -0.9679 3.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1123 -134.1615 -145.4837 1.6838 -0.1520 5.4585

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