GENERAL INFO

Title: 000217578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO
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: -983.168330698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4099 -0.2410 1.8484 2.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4757 -132.4521 -141.3512 -2.9644 7.0841 -0.2900

JOB |

Energies

Energy Value Units
SCF Done: -983.168243138 Eh
Zero-point correction 0.435436 Eh
Thermal correction to Energy 0.457856 Eh
Thermal correction to Enthalpy 0.458800 Eh
Thermal correction to Gibbs Free Energy 0.379668 Eh
Sum of electronic and zero-point Energies -982.732807 Eh
Sum of electronic and thermal Energies -982.710387 Eh
Sum of electronic and thermal Enthalpies -982.709443 Eh
Sum of electronic and thermal Free Energies -982.788575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4372 0.1897 -1.8332 2.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4843 -132.7795 -141.4788 3.1696 -7.3281 0.2359

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