GENERAL INFO

Title: 000225014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO
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: -908.247486192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7178 0.6670 2.0356 2.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8577 -122.5659 -138.3751 5.7475 -8.2448 2.9548

JOB |

Energies

Energy Value Units
SCF Done: -908.247469049 Eh
Zero-point correction 0.443069 Eh
Thermal correction to Energy 0.466544 Eh
Thermal correction to Enthalpy 0.467488 Eh
Thermal correction to Gibbs Free Energy 0.386661 Eh
Sum of electronic and zero-point Energies -907.804400 Eh
Sum of electronic and thermal Energies -907.780925 Eh
Sum of electronic and thermal Enthalpies -907.779981 Eh
Sum of electronic and thermal Free Energies -907.860808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8540 0.1636 -2.0188 2.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1299 -127.1544 -133.4464 -9.0137 6.0790 7.0434

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